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/vhl_xh4-df58baa2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh4-df58baa2/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................................((.(((.......)))..))....._ nucl1: 65, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 64, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 63, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 60, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh4-df58baa2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh4-df58baa2/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................................((.(((.......)))..))....._ nucl1: 65, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 64, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 63, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 60, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh4-df58baa2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh4-df58baa2/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................................((.(((.......)))..))....._ nucl1: 65, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 64, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 63, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 60, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh4-df58baa2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh4-df58baa2/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................................((.(((.......)))..))....._ nucl1: 65, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 64, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 63, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 60, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh4-df58baa2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh4-df58baa2/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................................((.(((.......)))..))....._ nucl1: 65, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 64, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 63, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 60, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh4-df58baa2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh4-df58baa2/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................................((.(((.......)))..))....._ nucl1: 65, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 64, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 63, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 60, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh4-df58baa2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh4-df58baa2/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................................((.(((.......)))..))....._ nucl1: 65, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 64, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 63, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 60, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh4-df58baa2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh4-df58baa2/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................................((.(((.......)))..))....._ nucl1: 65, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 64, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 63, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 60, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh4-df58baa2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh4-df58baa2/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................................((.(((.......)))..))....._ nucl1: 65, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 64, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 63, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 60, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_xh4-df58baa2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh4-df58baa2/inputs/seq.fa: 1 curr_seq: _UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCAAGUCACAGGUUCCAGGUCUCAUCUACUCGUUCCCAUUCCCGCGCGACCACUACUCUCCGAUCAUAGGCACUGACACGACACU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _............................................................((.(((.......)))..))....._ nucl1: 65, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 64, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 63, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 60, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 79 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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: -338.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858018 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -338.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858018 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -338.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858018 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -338.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858018 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -338.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858018 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -338.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858018 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -338.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858018 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -338.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858018 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -338.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858018 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -338.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.858018 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -439.917837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.917837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.917837 (E_RNA) where: Base-Base interactions energy: -187.405 where: short stacking energy: -184.447 Base-Backbone interact. energy: -0.318 local terms energy: -252.195015 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -48.633 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -444.477671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.477671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.477671 (E_RNA) where: Base-Base interactions energy: -210.822 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.246 local terms energy: -233.409635 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -34.374 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -422.471395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.471395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.471395 (E_RNA) where: Base-Base interactions energy: -184.523 where: short stacking energy: -181.062 Base-Backbone interact. energy: -0.176 local terms energy: -237.772585 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -43.968 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -379.538839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.538839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.538839 (E_RNA) where: Base-Base interactions energy: -140.740 where: short stacking energy: -140.690 Base-Backbone interact. energy: 1.538 local terms energy: -240.336623 where: bonds (distance) C4'-P energy: -59.123 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -31.698 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -341.613056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.613056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.613056 (E_RNA) where: Base-Base interactions energy: -139.721 where: short stacking energy: -118.056 Base-Backbone interact. energy: -0.626 local terms energy: -201.265695 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -22.612 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -352.003447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.003447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.003447 (E_RNA) where: Base-Base interactions energy: -167.840 where: short stacking energy: -106.252 Base-Backbone interact. energy: 3.525 local terms energy: -187.687965 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -13.702 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -338.266951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.266951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.266951 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -330.505120 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -71.352 tors. eta vs tors. theta energy: -37.927 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -338.266951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.266951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.266951 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -330.505120 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -71.352 tors. eta vs tors. theta energy: -37.927 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -338.266951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.266951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.266951 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -330.505120 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -71.352 tors. eta vs tors. theta energy: -37.927 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -338.266951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.266951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.266951 (E_RNA) where: Base-Base interactions energy: -7.762 where: short stacking energy: -7.762 Base-Backbone interact. energy: -0.000 local terms energy: -330.505120 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -71.352 tors. eta vs tors. theta energy: -37.927 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -477.203069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.203069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.203069 (E_RNA) where: Base-Base interactions energy: -211.354 where: short stacking energy: -180.011 Base-Backbone interact. energy: -0.278 local terms energy: -265.571429 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -45.470 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -465.652838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.652838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.652838 (E_RNA) where: Base-Base interactions energy: -234.569 where: short stacking energy: -136.604 Base-Backbone interact. energy: -0.997 local terms energy: -230.087223 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -30.297 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -438.427598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.427598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.427598 (E_RNA) where: Base-Base interactions energy: -215.852 where: short stacking energy: -168.666 Base-Backbone interact. energy: 0.535 local terms energy: -223.110065 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -36.112 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -395.340018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.340018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.340018 (E_RNA) where: Base-Base interactions energy: -181.920 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.829 local terms energy: -212.591677 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -28.003 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -347.165977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.165977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.165977 (E_RNA) where: Base-Base interactions energy: -133.920 where: short stacking energy: -123.701 Base-Backbone interact. energy: 1.345 local terms energy: -214.590690 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -20.742 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -378.251196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.251196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.251196 (E_RNA) where: Base-Base interactions energy: -169.286 where: short stacking energy: -116.758 Base-Backbone interact. energy: 1.158 local terms energy: -210.122712 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -20.430 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -413.351427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.351427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.751427 (E_RNA) where: Base-Base interactions energy: -210.335 where: short stacking energy: -92.394 Base-Backbone interact. energy: 1.256 local terms energy: -173.672872 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -269.922583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.922583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.922583 (E_RNA) where: Base-Base interactions energy: -108.083 where: short stacking energy: -85.629 Base-Backbone interact. energy: 1.853 local terms energy: -163.693465 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -2.981 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -271.189543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.189543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.589543 (E_RNA) where: Base-Base interactions energy: -97.034 where: short stacking energy: -75.632 Base-Backbone interact. energy: -0.390 local terms energy: -161.166005 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -275.288827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.288827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.488827 (E_RNA) where: Base-Base interactions energy: -107.924 where: short stacking energy: -64.380 Base-Backbone interact. energy: -0.490 local terms energy: -147.074427 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: 2.925 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -546.653534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.653534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653534 (E_RNA) where: Base-Base interactions energy: -305.736 where: short stacking energy: -167.862 Base-Backbone interact. energy: -1.003 local terms energy: -239.914900 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -32.456 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -495.308293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.308293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.308293 (E_RNA) where: Base-Base interactions energy: -235.449 where: short stacking energy: -179.728 Base-Backbone interact. energy: -0.779 local terms energy: -259.079393 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -43.850 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -490.825912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.825912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.825912 (E_RNA) where: Base-Base interactions energy: -254.433 where: short stacking energy: -167.117 Base-Backbone interact. energy: -1.098 local terms energy: -235.295019 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -40.391 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -460.272171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.272171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.272171 (E_RNA) where: Base-Base interactions energy: -242.299 where: short stacking energy: -193.113 Base-Backbone interact. energy: 1.510 local terms energy: -219.482505 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -46.223 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -491.088921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.088921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.088921 (E_RNA) where: Base-Base interactions energy: -274.404 where: short stacking energy: -166.611 Base-Backbone interact. energy: -1.077 local terms energy: -215.608579 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -36.043 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -318.426911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.426911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.426911 (E_RNA) where: Base-Base interactions energy: -122.767 where: short stacking energy: -103.105 Base-Backbone interact. energy: -0.879 local terms energy: -194.780906 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: 1.194 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -432.604952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.604952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.404952 (E_RNA) where: Base-Base interactions energy: -212.350 where: short stacking energy: -114.802 Base-Backbone interact. energy: -0.600 local terms energy: -185.454948 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -365.380397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.380397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.780397 (E_RNA) where: Base-Base interactions energy: -168.125 where: short stacking energy: -95.991 Base-Backbone interact. energy: 5.581 local terms energy: -181.236314 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -303.181364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.181364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.781364 (E_RNA) where: Base-Base interactions energy: -114.592 where: short stacking energy: -80.511 Base-Backbone interact. energy: -0.387 local terms energy: -173.802602 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: -14.400 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -293.861525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.861525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.061525 (E_RNA) where: Base-Base interactions energy: -128.265 where: short stacking energy: -80.085 Base-Backbone interact. energy: -1.458 local terms energy: -144.338801 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: 3.550 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -577.849341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.849341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.849341 (E_RNA) where: Base-Base interactions energy: -312.412 where: short stacking energy: -175.603 Base-Backbone interact. energy: -2.052 local terms energy: -263.385205 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -43.925 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: 5 Temperature: 0.950000 Total energy: -507.549186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.549186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549186 (E_RNA) where: Base-Base interactions energy: -286.502 where: short stacking energy: -160.738 Base-Backbone interact. energy: 0.242 local terms energy: -221.289032 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -21.386 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -451.690086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.690086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.690086 (E_RNA) where: Base-Base interactions energy: -234.472 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.320 local terms energy: -216.898116 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -34.664 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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -529.087754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.087754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.087754 (E_RNA) where: Base-Base interactions energy: -295.784 where: short stacking energy: -155.412 Base-Backbone interact. energy: -1.125 local terms energy: -232.178739 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -38.235 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: 5 Temperature: 1.100000 Total energy: -428.853315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.853315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.853315 (E_RNA) where: Base-Base interactions energy: -205.317 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.382 local terms energy: -223.153637 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -39.194 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: 5 Temperature: 1.150000 Total energy: -480.622504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.622504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.822504 (E_RNA) where: Base-Base interactions energy: -247.422 where: short stacking energy: -138.069 Base-Backbone interact. energy: 0.747 local terms energy: -205.147219 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -305.400924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.400924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.400924 (E_RNA) where: Base-Base interactions energy: -132.963 where: short stacking energy: -87.294 Base-Backbone interact. energy: 0.047 local terms energy: -172.485704 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: 0.136 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -351.650600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.650600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.050600 (E_RNA) where: Base-Base interactions energy: -168.613 where: short stacking energy: -106.367 Base-Backbone interact. energy: 3.664 local terms energy: -165.101732 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -301.754286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.754286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.554286 (E_RNA) where: Base-Base interactions energy: -99.082 where: short stacking energy: -69.053 Base-Backbone interact. energy: -1.446 local terms energy: -185.026419 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: -16.200 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -371.979351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.979351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.979351 (E_RNA) where: Base-Base interactions energy: -179.854 where: short stacking energy: -92.577 Base-Backbone interact. energy: 2.633 local terms energy: -158.758506 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -592.018671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018671 (E_RNA) where: Base-Base interactions energy: -334.910 where: short stacking energy: -207.043 Base-Backbone interact. energy: -0.465 local terms energy: -256.643966 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -53.016 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -561.532677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.532677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.532677 (E_RNA) where: Base-Base interactions energy: -320.456 where: short stacking energy: -186.591 Base-Backbone interact. energy: -1.819 local terms energy: -239.257376 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -45.139 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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -576.709673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.709673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.709673 (E_RNA) where: Base-Base interactions energy: -341.005 where: short stacking energy: -177.281 Base-Backbone interact. energy: -0.997 local terms energy: -234.707423 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -42.185 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -462.293107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.293107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.093107 (E_RNA) where: Base-Base interactions energy: -240.831 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.729 local terms energy: -213.533153 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -542.276568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.276568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.076568 (E_RNA) where: Base-Base interactions energy: -299.627 where: short stacking energy: -150.259 Base-Backbone interact. energy: -1.196 local terms energy: -207.253846 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: -34.200 (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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -394.372496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.372496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.572496 (E_RNA) where: Base-Base interactions energy: -186.819 where: short stacking energy: -129.329 Base-Backbone interact. energy: -0.773 local terms energy: -204.980889 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -394.064034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.064034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.264034 (E_RNA) where: Base-Base interactions energy: -177.543 where: short stacking energy: -103.811 Base-Backbone interact. energy: 0.715 local terms energy: -188.436418 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -353.778850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.778850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.978850 (E_RNA) where: Base-Base interactions energy: -142.672 where: short stacking energy: -95.488 Base-Backbone interact. energy: -0.840 local terms energy: -181.467275 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. 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: -435.689032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.689032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.689032 (E_RNA) where: Base-Base interactions energy: -234.032 where: short stacking energy: -117.869 Base-Backbone interact. energy: -1.605 local terms energy: -164.052065 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -295.310906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.310906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.710906 (E_RNA) where: Base-Base interactions energy: -115.185 where: short stacking energy: -85.696 Base-Backbone interact. energy: 2.538 local terms energy: -161.064250 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -637.571362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.571362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.571362 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -213.385 Base-Backbone interact. energy: 1.324 local terms energy: -263.130903 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -62.454 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -583.399206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399206 (E_RNA) where: Base-Base interactions energy: -330.667 where: short stacking energy: -190.567 Base-Backbone interact. energy: -1.019 local terms energy: -251.712680 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -46.239 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: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -578.516093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.516093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516093 (E_RNA) where: Base-Base interactions energy: -346.578 where: short stacking energy: -194.354 Base-Backbone interact. energy: -2.090 local terms energy: -229.848479 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -44.580 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -605.300886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.300886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.900886 (E_RNA) where: Base-Base interactions energy: -375.070 where: short stacking energy: -182.540 Base-Backbone interact. energy: 4.785 local terms energy: -202.615603 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: -32.400 (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: 7 Temperature: 1.100000 Total energy: -441.981991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.981991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.781991 (E_RNA) where: Base-Base interactions energy: -232.564 where: short stacking energy: -136.762 Base-Backbone interact. energy: -1.025 local terms energy: -201.193335 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -488.032130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.032130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.032130 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -154.167 Base-Backbone interact. energy: 2.690 local terms energy: -191.191449 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: -36.000 (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: 7 Temperature: 1.200000 Total energy: -348.690021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.690021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.090021 (E_RNA) where: Base-Base interactions energy: -152.768 where: short stacking energy: -100.377 Base-Backbone interact. energy: -2.997 local terms energy: -189.325333 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -456.292731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.292731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.292731 (E_RNA) where: Base-Base interactions energy: -219.676 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.355 local terms energy: -200.261502 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -358.818798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.818798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.018798 (E_RNA) where: Base-Base interactions energy: -171.266 where: short stacking energy: -104.560 Base-Backbone interact. energy: -0.851 local terms energy: -157.902245 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -297.451262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.451262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.651262 (E_RNA) where: Base-Base interactions energy: -121.043 where: short stacking energy: -84.471 Base-Backbone interact. energy: 1.201 local terms energy: -157.808826 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -649.754040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.754040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.754040 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -217.533 Base-Backbone interact. energy: 1.917 local terms energy: -292.161270 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -59.051 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -585.055598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.055598 (E_RNA) where: Base-Base interactions energy: -324.945 where: short stacking energy: -218.457 Base-Backbone interact. energy: -1.397 local terms energy: -258.714072 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -60.693 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -671.610517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.610517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.610517 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -188.279 Base-Backbone interact. energy: -1.198 local terms energy: -246.202358 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -547.851869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.851869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.851869 (E_RNA) where: Base-Base interactions energy: -315.896 where: short stacking energy: -167.534 Base-Backbone interact. energy: -1.430 local terms energy: -230.525713 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -39.721 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: 8 Temperature: 1.100000 Total energy: -527.109358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.109358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.709358 (E_RNA) where: Base-Base interactions energy: -275.951 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.833 local terms energy: -217.925055 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -378.961864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.961864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.961864 (E_RNA) where: Base-Base interactions energy: -182.206 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.553 local terms energy: -196.202599 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -19.220 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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -454.371546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.371546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.171546 (E_RNA) where: Base-Base interactions energy: -246.392 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.844 local terms energy: -172.935411 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -278.474822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.474822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.874822 (E_RNA) where: Base-Base interactions energy: -115.827 where: short stacking energy: -106.015 Base-Backbone interact. energy: -0.042 local terms energy: -159.006352 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -377.518441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.518441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.518441 (E_RNA) where: Base-Base interactions energy: -168.013 where: short stacking energy: -82.588 Base-Backbone interact. energy: -0.078 local terms energy: -173.427498 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -322.533930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.533930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.933930 (E_RNA) where: Base-Base interactions energy: -131.677 where: short stacking energy: -84.192 Base-Backbone interact. energy: -1.127 local terms energy: -168.129521 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -662.556301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.556301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.556301 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -220.628 Base-Backbone interact. energy: -1.492 local terms energy: -287.804041 where: bonds (distance) C4'-P energy: -63.311 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -69.738 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: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -691.942076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.942076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.942076 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -181.237 Base-Backbone interact. energy: -2.011 local terms energy: -268.971324 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -64.747 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: -36.000 (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: 9 Temperature: 1.000000 Total energy: -576.452481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.452481 (E_RNA) where: Base-Base interactions energy: -336.075 where: short stacking energy: -195.561 Base-Backbone interact. energy: -0.049 local terms energy: -240.327821 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -54.941 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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -564.635819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.635819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.635819 (E_RNA) where: Base-Base interactions energy: -348.637 where: short stacking energy: -178.227 Base-Backbone interact. energy: -0.575 local terms energy: -215.424569 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -36.255 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: 9 Temperature: 1.100000 Total energy: -498.730947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.730947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.730947 (E_RNA) where: Base-Base interactions energy: -248.856 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.229 local terms energy: -213.645598 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -554.082701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.082701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.082701 (E_RNA) where: Base-Base interactions energy: -324.769 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.235 local terms energy: -193.078888 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -291.666981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.666981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.666981 (E_RNA) where: Base-Base interactions energy: -119.834 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.235 local terms energy: -171.597173 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -12.331 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: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -421.680399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.680399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.680399 (E_RNA) where: Base-Base interactions energy: -208.822 where: short stacking energy: -114.902 Base-Backbone interact. energy: 1.502 local terms energy: -178.359739 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -281.516160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.516160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.316160 (E_RNA) where: Base-Base interactions energy: -119.594 where: short stacking energy: -58.619 Base-Backbone interact. energy: -2.677 local terms energy: -152.045576 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: 14.118 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -340.349143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.349143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.749143 (E_RNA) where: Base-Base interactions energy: -138.078 where: short stacking energy: -69.647 Base-Backbone interact. energy: -1.699 local terms energy: -178.971861 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -733.184356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.184356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.184356 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -212.733 Base-Backbone interact. energy: 0.220 local terms energy: -253.197167 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: -36.000 (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: 10 Temperature: 0.950000 Total energy: -631.543099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.543099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.543099 (E_RNA) where: Base-Base interactions energy: -364.915 where: short stacking energy: -208.215 Base-Backbone interact. energy: 0.069 local terms energy: -266.697283 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -52.908 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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -585.494394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.494394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494394 (E_RNA) where: Base-Base interactions energy: -356.345 where: short stacking energy: -182.256 Base-Backbone interact. energy: -0.186 local terms energy: -228.963690 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -43.473 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -510.849914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.849914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.849914 (E_RNA) where: Base-Base interactions energy: -279.950 where: short stacking energy: -173.978 Base-Backbone interact. energy: -1.637 local terms energy: -229.263275 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -44.362 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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -596.103532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103532 (E_RNA) where: Base-Base interactions energy: -336.519 where: short stacking energy: -169.105 Base-Backbone interact. energy: 0.538 local terms energy: -224.122243 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -454.145325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.145325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.145325 (E_RNA) where: Base-Base interactions energy: -225.251 where: short stacking energy: -144.696 Base-Backbone interact. energy: 0.302 local terms energy: -193.196825 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -432.717973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.717973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.717973 (E_RNA) where: Base-Base interactions energy: -207.020 where: short stacking energy: -115.837 Base-Backbone interact. energy: 0.514 local terms energy: -190.212606 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -271.265191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.265191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.265191 (E_RNA) where: Base-Base interactions energy: -122.809 where: short stacking energy: -78.854 Base-Backbone interact. energy: 0.492 local terms energy: -148.947473 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: 5.022 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: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -274.539239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.539239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.739239 (E_RNA) where: Base-Base interactions energy: -90.255 where: short stacking energy: -70.955 Base-Backbone interact. energy: 3.114 local terms energy: -167.598948 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -343.305607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.305607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.705607 (E_RNA) where: Base-Base interactions energy: -139.643 where: short stacking energy: -79.586 Base-Backbone interact. energy: 1.608 local terms energy: -174.671385 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -769.246125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.246125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.846125 (E_RNA) where: Base-Base interactions energy: -472.813 where: short stacking energy: -234.694 Base-Backbone interact. energy: -0.719 local terms energy: -263.313840 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: -32.400 (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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -651.973477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.973477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.973477 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -208.944 Base-Backbone interact. energy: 1.053 local terms energy: -264.391324 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -58.219 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: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -632.286473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.286473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.286473 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -203.092 Base-Backbone interact. energy: -0.210 local terms energy: -249.079807 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -52.249 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: 11 Temperature: 1.050000 Total energy: -663.485157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.485157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.485157 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -188.915 Base-Backbone interact. energy: -1.283 local terms energy: -237.562131 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: -36.000 (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: 11 Temperature: 1.100000 Total energy: -552.344720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.344720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.544720 (E_RNA) where: Base-Base interactions energy: -312.841 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.606 local terms energy: -219.097195 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -458.366021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.366021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.366021 (E_RNA) where: Base-Base interactions energy: -208.345 where: short stacking energy: -136.825 Base-Backbone interact. energy: 0.734 local terms energy: -214.755155 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -411.424034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.424034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.424034 (E_RNA) where: Base-Base interactions energy: -196.741 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.347 local terms energy: -178.335952 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -290.949196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.949196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.349196 (E_RNA) where: Base-Base interactions energy: -118.880 where: short stacking energy: -74.690 Base-Backbone interact. energy: -1.315 local terms energy: -149.154882 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: 2.285 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -264.064729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.064729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.064729 (E_RNA) where: Base-Base interactions energy: -107.838 where: short stacking energy: -96.597 Base-Backbone interact. energy: 4.927 local terms energy: -161.153213 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: 2.297 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -373.792510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.792510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.592510 (E_RNA) where: Base-Base interactions energy: -174.114 where: short stacking energy: -96.231 Base-Backbone interact. energy: -1.562 local terms energy: -163.916299 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -765.905486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.905486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.905486 (E_RNA) where: Base-Base interactions energy: -463.775 where: short stacking energy: -215.246 Base-Backbone interact. energy: -0.815 local terms energy: -265.315538 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: -36.000 (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: 12 Temperature: 0.950000 Total energy: -622.331105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.331105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.331105 (E_RNA) where: Base-Base interactions energy: -368.863 where: short stacking energy: -201.874 Base-Backbone interact. energy: -0.550 local terms energy: -252.918563 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -46.216 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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -705.441222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.441222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.441222 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -195.900 Base-Backbone interact. energy: -0.981 local terms energy: -232.800096 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -583.081525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.081525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081525 (E_RNA) where: Base-Base interactions energy: -356.686 where: short stacking energy: -185.778 Base-Backbone interact. energy: -0.286 local terms energy: -226.109605 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -45.049 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: 12 Temperature: 1.100000 Total energy: -589.808496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.208496 (E_RNA) where: Base-Base interactions energy: -338.279 where: short stacking energy: -188.927 Base-Backbone interact. energy: -0.826 local terms energy: -229.103180 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -461.776969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.776969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.776969 (E_RNA) where: Base-Base interactions energy: -226.188 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.466 local terms energy: -199.123446 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -450.494997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.494997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.494997 (E_RNA) where: Base-Base interactions energy: -211.309 where: short stacking energy: -131.563 Base-Backbone interact. energy: -1.033 local terms energy: -202.153450 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -291.988748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.988748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.988748 (E_RNA) where: Base-Base interactions energy: -122.384 where: short stacking energy: -102.976 Base-Backbone interact. energy: 1.199 local terms energy: -170.803819 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -1.619 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -405.672016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.672016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.672016 (E_RNA) where: Base-Base interactions energy: -170.154 where: short stacking energy: -105.150 Base-Backbone interact. energy: -0.363 local terms energy: -199.154790 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -242.281118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.281118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.281118 (E_RNA) where: Base-Base interactions energy: -74.748 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.883 local terms energy: -166.649860 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -11.413 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -755.387382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.387382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.387382 (E_RNA) where: Base-Base interactions energy: -454.087 where: short stacking energy: -227.229 Base-Backbone interact. energy: -0.782 local terms energy: -264.518526 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -64.110 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -755.137576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.137576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.137576 (E_RNA) where: Base-Base interactions energy: -452.683 where: short stacking energy: -206.590 Base-Backbone interact. energy: -0.120 local terms energy: -266.334632 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -630.946497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.946497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.946497 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -218.690 Base-Backbone interact. energy: -1.895 local terms energy: -233.046025 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -55.720 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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -621.415071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.415071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.815071 (E_RNA) where: Base-Base interactions energy: -336.252 where: short stacking energy: -208.567 Base-Backbone interact. energy: -0.251 local terms energy: -263.311712 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -59.358 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -542.606874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.606874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.606874 (E_RNA) where: Base-Base interactions energy: -323.258 where: short stacking energy: -187.066 Base-Backbone interact. energy: 0.078 local terms energy: -219.426423 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.109 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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -463.831551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.831551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.631551 (E_RNA) where: Base-Base interactions energy: -218.757 where: short stacking energy: -141.607 Base-Backbone interact. energy: 1.279 local terms energy: -212.152809 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -424.798076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.798076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.798076 (E_RNA) where: Base-Base interactions energy: -203.524 where: short stacking energy: -120.793 Base-Backbone interact. energy: 0.459 local terms energy: -185.732950 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -412.024024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.024024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.024024 (E_RNA) where: Base-Base interactions energy: -184.172 where: short stacking energy: -107.301 Base-Backbone interact. energy: -1.282 local terms energy: -190.570745 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -250.737985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.737985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.737985 (E_RNA) where: Base-Base interactions energy: -83.824 where: short stacking energy: -75.153 Base-Backbone interact. energy: 1.086 local terms energy: -167.999375 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -8.576 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: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -252.601073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.601073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.601073 (E_RNA) where: Base-Base interactions energy: -98.339 where: short stacking energy: -80.019 Base-Backbone interact. energy: 3.514 local terms energy: -157.775833 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -5.669 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: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -834.541670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.541670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.341670 (E_RNA) where: Base-Base interactions energy: -516.452 where: short stacking energy: -234.888 Base-Backbone interact. energy: -0.934 local terms energy: -282.955792 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -66.298 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -752.216554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.216554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.016554 (E_RNA) where: Base-Base interactions energy: -455.357 where: short stacking energy: -238.059 Base-Backbone interact. energy: 0.229 local terms energy: -262.888565 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -57.041 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -683.657489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.657489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.657489 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -217.476 Base-Backbone interact. energy: 2.289 local terms energy: -279.484004 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -61.247 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -67.799 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -624.476283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.476283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276283 (E_RNA) where: Base-Base interactions energy: -358.436 where: short stacking energy: -175.646 Base-Backbone interact. energy: -0.153 local terms energy: -231.687979 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -487.532484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.532484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.532484 (E_RNA) where: Base-Base interactions energy: -268.206 where: short stacking energy: -168.159 Base-Backbone interact. energy: 0.424 local terms energy: -219.750711 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -38.449 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -463.912642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.912642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.912642 (E_RNA) where: Base-Base interactions energy: -236.783 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.653 local terms energy: -190.476726 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -405.533488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.533488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.533488 (E_RNA) where: Base-Base interactions energy: -197.374 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.904 local terms energy: -171.256148 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -409.863989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.863989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.863989 (E_RNA) where: Base-Base interactions energy: -199.072 where: short stacking energy: -110.443 Base-Backbone interact. energy: -1.592 local terms energy: -173.199508 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -282.853723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.853723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.253723 (E_RNA) where: Base-Base interactions energy: -112.461 where: short stacking energy: -64.110 Base-Backbone interact. energy: -1.701 local terms energy: -156.091597 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: 13.107 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -227.188857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.188857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.188857 (E_RNA) where: Base-Base interactions energy: -86.519 where: short stacking energy: -63.732 Base-Backbone interact. energy: 0.587 local terms energy: -141.256617 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: 21.169 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: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -835.946434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.946434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.946434 (E_RNA) where: Base-Base interactions energy: -523.676 where: short stacking energy: -226.122 Base-Backbone interact. energy: -1.326 local terms energy: -274.944392 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -803.779804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.779804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.779804 (E_RNA) where: Base-Base interactions energy: -500.146 where: short stacking energy: -245.638 Base-Backbone interact. energy: 0.308 local terms energy: -267.942427 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -674.586811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.586811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.586811 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -204.179 Base-Backbone interact. energy: 0.747 local terms energy: -250.402135 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -55.847 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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -636.705375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.705375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.705375 (E_RNA) where: Base-Base interactions energy: -371.345 where: short stacking energy: -180.741 Base-Backbone interact. energy: -1.257 local terms energy: -228.103795 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -493.183202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.183202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.183202 (E_RNA) where: Base-Base interactions energy: -260.981 where: short stacking energy: -160.585 Base-Backbone interact. energy: 0.436 local terms energy: -232.638148 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -34.374 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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -491.229935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.229935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.229935 (E_RNA) where: Base-Base interactions energy: -276.597 where: short stacking energy: -143.705 Base-Backbone interact. energy: 1.260 local terms energy: -179.892314 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -496.295102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.295102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.295102 (E_RNA) where: Base-Base interactions energy: -266.179 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.953 local terms energy: -193.162503 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -414.748442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.748442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.548442 (E_RNA) where: Base-Base interactions energy: -204.763 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.572 local terms energy: -175.212890 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -323.813145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.813145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.013145 (E_RNA) where: Base-Base interactions energy: -134.331 where: short stacking energy: -80.281 Base-Backbone interact. energy: 3.312 local terms energy: -163.994363 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: 1.582 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -217.789482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.789482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.589482 (E_RNA) where: Base-Base interactions energy: -71.823 where: short stacking energy: -38.498 Base-Backbone interact. energy: 0.250 local terms energy: -139.017124 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: 15.121 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -839.805345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.805345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.805345 (E_RNA) where: Base-Base interactions energy: -517.948 where: short stacking energy: -255.912 Base-Backbone interact. energy: -0.095 local terms energy: -285.763259 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -72.879 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -821.379169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.379169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.379169 (E_RNA) where: Base-Base interactions energy: -529.635 where: short stacking energy: -215.578 Base-Backbone interact. energy: -2.958 local terms energy: -252.786117 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: -36.000 (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: 16 Temperature: 1.000000 Total energy: -705.187956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.187956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.187956 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -214.808 Base-Backbone interact. energy: 1.812 local terms energy: -258.040494 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -652.153737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.153737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.153737 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -214.833 Base-Backbone interact. energy: -1.555 local terms energy: -231.369832 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -54.261 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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -473.642521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.642521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.642521 (E_RNA) where: Base-Base interactions energy: -273.337 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.400 local terms energy: -199.905276 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -21.222 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: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -570.249800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.249800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.249800 (E_RNA) where: Base-Base interactions energy: -305.059 where: short stacking energy: -147.741 Base-Backbone interact. energy: 1.171 local terms energy: -230.361923 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -455.503340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.503340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.503340 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -127.831 Base-Backbone interact. energy: -0.120 local terms energy: -184.598267 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -431.894799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.894799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.694799 (E_RNA) where: Base-Base interactions energy: -203.671 where: short stacking energy: -131.153 Base-Backbone interact. energy: -0.150 local terms energy: -193.873607 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -352.298285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.298285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.498285 (E_RNA) where: Base-Base interactions energy: -164.318 where: short stacking energy: -91.263 Base-Backbone interact. energy: -1.335 local terms energy: -157.845627 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -264.497616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.497616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.897616 (E_RNA) where: Base-Base interactions energy: -113.454 where: short stacking energy: -93.046 Base-Backbone interact. energy: -0.047 local terms energy: -147.396859 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -842.458312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.458312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.258312 (E_RNA) where: Base-Base interactions energy: -528.002 where: short stacking energy: -260.303 Base-Backbone interact. energy: -0.855 local terms energy: -279.400658 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: -34.200 (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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -811.313929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.313929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.313929 (E_RNA) where: Base-Base interactions energy: -519.016 where: short stacking energy: -208.934 Base-Backbone interact. energy: -1.748 local terms energy: -254.549496 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -54.133 Dist. restrs. and SS energy: -36.000 (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: 17 Temperature: 1.000000 Total energy: -718.793046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.793046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.793046 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -219.929 Base-Backbone interact. energy: 2.997 local terms energy: -266.999663 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -66.154 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -682.587258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.587258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.587258 (E_RNA) where: Base-Base interactions energy: -439.341 where: short stacking energy: -199.679 Base-Backbone interact. energy: -1.543 local terms energy: -241.703989 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -50.480 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -486.891668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.891668 (E_RNA) where: Base-Base interactions energy: -265.229 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.802 local terms energy: -220.860644 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -31.007 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -587.767499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767499 (E_RNA) where: Base-Base interactions energy: -338.468 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.726 local terms energy: -212.572932 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -503.196745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.196745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.996745 (E_RNA) where: Base-Base interactions energy: -268.024 where: short stacking energy: -156.192 Base-Backbone interact. energy: 2.663 local terms energy: -203.635712 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -371.187016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.187016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.387016 (E_RNA) where: Base-Base interactions energy: -168.436 where: short stacking energy: -91.282 Base-Backbone interact. energy: -1.181 local terms energy: -172.770151 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: -28.800 (S_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: 17 Temperature: 1.300000 Total energy: -424.974397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.974397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.774397 (E_RNA) where: Base-Base interactions energy: -217.032 where: short stacking energy: -105.723 Base-Backbone interact. energy: -2.007 local terms energy: -171.735997 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: -34.200 (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: 17 Temperature: 1.350000 Total energy: -278.412155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.412155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.012155 (E_RNA) where: Base-Base interactions energy: -122.660 where: short stacking energy: -87.071 Base-Backbone interact. energy: -1.500 local terms energy: -139.852749 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: 6.491 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -838.375232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.375232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.375232 (E_RNA) where: Base-Base interactions energy: -524.988 where: short stacking energy: -283.001 Base-Backbone interact. energy: 3.185 local terms energy: -280.572605 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -79.834 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -814.915620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.915620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.715620 (E_RNA) where: Base-Base interactions energy: -503.179 where: short stacking energy: -247.344 Base-Backbone interact. energy: 1.097 local terms energy: -278.633643 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -58.549 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -66.543 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -710.369785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.369785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.369785 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -205.912 Base-Backbone interact. energy: -1.182 local terms energy: -253.907361 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -657.145967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.145967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.145967 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -224.077 Base-Backbone interact. energy: -2.000 local terms energy: -228.716904 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -43.528 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: 18 Temperature: 1.100000 Total energy: -596.796437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.796437 (E_RNA) where: Base-Base interactions energy: -337.949 where: short stacking energy: -170.449 Base-Backbone interact. energy: 3.224 local terms energy: -226.070695 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -470.397899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.397899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.397899 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.755 local terms energy: -202.965716 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -29.099 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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -476.708344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.708344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.708344 (E_RNA) where: Base-Base interactions energy: -246.033 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.645 local terms energy: -194.030142 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -394.770413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.770413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.770413 (E_RNA) where: Base-Base interactions energy: -158.603 where: short stacking energy: -92.246 Base-Backbone interact. energy: -0.688 local terms energy: -199.479718 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -381.269228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.269228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.869228 (E_RNA) where: Base-Base interactions energy: -174.174 where: short stacking energy: -94.897 Base-Backbone interact. energy: -0.808 local terms energy: -173.887895 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: -32.400 (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: 18 Temperature: 1.350000 Total energy: -305.628034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.628034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.028034 (E_RNA) where: Base-Base interactions energy: -122.129 where: short stacking energy: -61.659 Base-Backbone interact. energy: 0.696 local terms energy: -162.594665 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: 0.698 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -827.892289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.892289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.892289 (E_RNA) where: Base-Base interactions energy: -488.855 where: short stacking energy: -261.382 Base-Backbone interact. energy: -0.402 local terms energy: -302.635545 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -79.347 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -813.113923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.113923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.113923 (E_RNA) where: Base-Base interactions energy: -499.975 where: short stacking energy: -239.460 Base-Backbone interact. energy: -2.093 local terms energy: -275.046077 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -65.503 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -58.277 Dist. restrs. and SS energy: -36.000 (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: 19 Temperature: 1.000000 Total energy: -735.743365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.743365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.743365 (E_RNA) where: Base-Base interactions energy: -457.213 where: short stacking energy: -235.155 Base-Backbone interact. energy: 3.631 local terms energy: -246.161406 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -679.534182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.534182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.534182 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -222.481 Base-Backbone interact. energy: 0.207 local terms energy: -263.300222 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -56.795 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: 19 Temperature: 1.100000 Total energy: -626.114592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.114592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.114592 (E_RNA) where: Base-Base interactions energy: -356.820 where: short stacking energy: -184.890 Base-Backbone interact. energy: 0.340 local terms energy: -233.635345 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -507.242088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.242088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.242088 (E_RNA) where: Base-Base interactions energy: -293.670 where: short stacking energy: -175.460 Base-Backbone interact. energy: -0.479 local terms energy: -213.092677 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -42.042 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: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -494.992284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.992284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.792284 (E_RNA) where: Base-Base interactions energy: -254.411 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.917 local terms energy: -205.464196 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -402.426188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.426188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.226188 (E_RNA) where: Base-Base interactions energy: -178.475 where: short stacking energy: -110.638 Base-Backbone interact. energy: -2.236 local terms energy: -187.515124 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -358.424659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.424659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.824659 (E_RNA) where: Base-Base interactions energy: -163.341 where: short stacking energy: -103.848 Base-Backbone interact. energy: -1.355 local terms energy: -163.128609 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -315.675735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.675735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.075735 (E_RNA) where: Base-Base interactions energy: -124.868 where: short stacking energy: -81.233 Base-Backbone interact. energy: -0.200 local terms energy: -169.008178 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -860.708404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.708404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.708404 (E_RNA) where: Base-Base interactions energy: -528.302 where: short stacking energy: -259.480 Base-Backbone interact. energy: 0.693 local terms energy: -297.098623 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -820.724325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.724325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.724325 (E_RNA) where: Base-Base interactions energy: -489.310 where: short stacking energy: -259.206 Base-Backbone interact. energy: -0.454 local terms energy: -294.960250 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -78.581 Dist. restrs. and SS energy: -36.000 (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: 20 Temperature: 1.000000 Total energy: -718.398225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.398225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.398225 (E_RNA) where: Base-Base interactions energy: -406.813 where: short stacking energy: -211.649 Base-Backbone interact. energy: -1.487 local terms energy: -274.097654 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -58.457 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -639.210235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.210235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.210235 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -186.386 Base-Backbone interact. energy: -1.259 local terms energy: -247.966128 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -51.663 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: 20 Temperature: 1.100000 Total energy: -634.467828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.467828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467828 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -186.396 Base-Backbone interact. energy: -1.062 local terms energy: -219.353928 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -520.593017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.593017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.593017 (E_RNA) where: Base-Base interactions energy: -311.574 where: short stacking energy: -146.695 Base-Backbone interact. energy: 0.981 local terms energy: -210.000139 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -26.316 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -479.314387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.314387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.114387 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -135.693 Base-Backbone interact. energy: 1.044 local terms energy: -199.502936 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -408.042591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.042591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.042591 (E_RNA) where: Base-Base interactions energy: -204.906 where: short stacking energy: -115.223 Base-Backbone interact. energy: -0.021 local terms energy: -167.115196 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -309.388546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.388546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.788546 (E_RNA) where: Base-Base interactions energy: -124.283 where: short stacking energy: -76.327 Base-Backbone interact. energy: -1.292 local terms energy: -162.213936 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -333.311780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.311780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.311780 (E_RNA) where: Base-Base interactions energy: -145.618 where: short stacking energy: -75.483 Base-Backbone interact. energy: 2.482 local terms energy: -154.175989 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: -36.000 (S_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: 21 Temperature: 0.900000 Total energy: -847.605311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.605311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.605311 (E_RNA) where: Base-Base interactions energy: -521.800 where: short stacking energy: -268.817 Base-Backbone interact. energy: -0.594 local terms energy: -289.212101 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -827.722758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.722758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.722758 (E_RNA) where: Base-Base interactions energy: -518.555 where: short stacking energy: -260.125 Base-Backbone interact. energy: -0.183 local terms energy: -272.984620 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -74.047 Dist. restrs. and SS energy: -36.000 (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: 21 Temperature: 1.000000 Total energy: -719.335433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.335433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.135433 (E_RNA) where: Base-Base interactions energy: -439.387 where: short stacking energy: -228.640 Base-Backbone interact. energy: 1.920 local terms energy: -247.668766 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -55.540 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -696.086448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.086448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.086448 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -204.146 Base-Backbone interact. energy: -0.571 local terms energy: -239.434501 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -580.204741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.204741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.204741 (E_RNA) where: Base-Base interactions energy: -370.223 where: short stacking energy: -172.403 Base-Backbone interact. energy: -1.485 local terms energy: -208.497087 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -42.096 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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -546.317651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.317651 (E_RNA) where: Base-Base interactions energy: -309.153 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.412 local terms energy: -236.752462 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -48.804 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: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -486.548961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.548961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.548961 (E_RNA) where: Base-Base interactions energy: -245.657 where: short stacking energy: -143.902 Base-Backbone interact. energy: 1.681 local terms energy: -206.572427 where: bonds (distance) C4'-P energy: -57.544 bonds (distance) P-C4' energy: -63.893 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -434.792864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.792864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.792864 (E_RNA) where: Base-Base interactions energy: -202.846 where: short stacking energy: -119.403 Base-Backbone interact. energy: -1.175 local terms energy: -194.771871 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -372.217719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.217719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.017719 (E_RNA) where: Base-Base interactions energy: -182.292 where: short stacking energy: -115.819 Base-Backbone interact. energy: 1.805 local terms energy: -157.530670 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -343.119952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.119952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.519952 (E_RNA) where: Base-Base interactions energy: -163.101 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.895 local terms energy: -148.523606 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: 6.687 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -876.055608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.055608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.855608 (E_RNA) where: Base-Base interactions energy: -543.476 where: short stacking energy: -271.713 Base-Backbone interact. energy: -0.109 local terms energy: -298.270506 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -79.484 Dist. restrs. and SS energy: -34.200 (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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -845.100418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.100418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.900418 (E_RNA) where: Base-Base interactions energy: -525.493 where: short stacking energy: -267.493 Base-Backbone interact. energy: 0.522 local terms energy: -285.929393 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -77.082 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -725.239611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.239611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.239611 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -217.317 Base-Backbone interact. energy: -2.040 local terms energy: -251.838458 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -682.419891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.419891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.419891 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -199.094 Base-Backbone interact. energy: 4.043 local terms energy: -252.965033 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -585.843415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.843415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843415 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -185.131 Base-Backbone interact. energy: 4.576 local terms energy: -236.597098 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -45.377 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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -563.448531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.448531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.448531 (E_RNA) where: Base-Base interactions energy: -338.216 where: short stacking energy: -179.340 Base-Backbone interact. energy: 2.517 local terms energy: -227.749837 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -48.159 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: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -484.491559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.491559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.491559 (E_RNA) where: Base-Base interactions energy: -252.620 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.052 local terms energy: -195.819570 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -462.207391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.207391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.207391 (E_RNA) where: Base-Base interactions energy: -261.129 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.612 local terms energy: -164.466818 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -390.582666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.582666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.182666 (E_RNA) where: Base-Base interactions energy: -181.892 where: short stacking energy: -107.542 Base-Backbone interact. energy: 0.613 local terms energy: -176.903267 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: -32.400 (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: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -398.721093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.721093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.521093 (E_RNA) where: Base-Base interactions energy: -211.218 where: short stacking energy: -116.899 Base-Backbone interact. energy: 1.550 local terms energy: -154.852961 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -896.276867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.276867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.276867 (E_RNA) where: Base-Base interactions energy: -555.773 where: short stacking energy: -281.803 Base-Backbone interact. energy: 0.163 local terms energy: -304.666462 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -79.406 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -831.281669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.281669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.281669 (E_RNA) where: Base-Base interactions energy: -526.936 where: short stacking energy: -260.318 Base-Backbone interact. energy: -1.287 local terms energy: -267.058184 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -772.187791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.187791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.187791 (E_RNA) where: Base-Base interactions energy: -480.588 where: short stacking energy: -230.329 Base-Backbone interact. energy: 0.600 local terms energy: -256.199208 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -659.350596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.350596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.150596 (E_RNA) where: Base-Base interactions energy: -382.853 where: short stacking energy: -194.651 Base-Backbone interact. energy: 1.922 local terms energy: -244.220337 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -610.754942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.754942 (E_RNA) where: Base-Base interactions energy: -368.952 where: short stacking energy: -185.437 Base-Backbone interact. energy: -2.031 local terms energy: -239.771749 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -53.331 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: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -545.612452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.612452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612452 (E_RNA) where: Base-Base interactions energy: -321.518 where: short stacking energy: -179.143 Base-Backbone interact. energy: -0.443 local terms energy: -223.651463 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -49.649 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -522.334298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.334298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.134298 (E_RNA) where: Base-Base interactions energy: -297.188 where: short stacking energy: -156.059 Base-Backbone interact. energy: -1.336 local terms energy: -189.610638 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -439.322477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.322477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.322477 (E_RNA) where: Base-Base interactions energy: -238.811 where: short stacking energy: -125.969 Base-Backbone interact. energy: -0.707 local terms energy: -163.804434 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -378.252400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.252400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.052400 (E_RNA) where: Base-Base interactions energy: -184.628 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.682 local terms energy: -158.742289 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -361.477455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.477455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.077455 (E_RNA) where: Base-Base interactions energy: -152.723 where: short stacking energy: -78.214 Base-Backbone interact. energy: -1.699 local terms energy: -174.655835 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -60.392 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -904.327296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.327296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.327296 (E_RNA) where: Base-Base interactions energy: -576.838 where: short stacking energy: -293.751 Base-Backbone interact. energy: -0.362 local terms energy: -291.127462 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -87.449 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -854.473461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.473461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.273461 (E_RNA) where: Base-Base interactions energy: -534.920 where: short stacking energy: -242.958 Base-Backbone interact. energy: -1.021 local terms energy: -284.332349 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -63.988 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -76.041 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -742.619169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.619169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.619169 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -220.430 Base-Backbone interact. energy: -1.469 local terms energy: -258.451023 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -691.492936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.492936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.492936 (E_RNA) where: Base-Base interactions energy: -397.881 where: short stacking energy: -200.446 Base-Backbone interact. energy: -0.719 local terms energy: -256.893230 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -573.265452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.265452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265452 (E_RNA) where: Base-Base interactions energy: -329.930 where: short stacking energy: -180.853 Base-Backbone interact. energy: 0.146 local terms energy: -243.481521 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -50.387 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -531.628253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.628253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.628253 (E_RNA) where: Base-Base interactions energy: -300.140 where: short stacking energy: -157.368 Base-Backbone interact. energy: 0.206 local terms energy: -231.694106 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -41.550 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -555.104601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.104601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.104601 (E_RNA) where: Base-Base interactions energy: -329.640 where: short stacking energy: -179.525 Base-Backbone interact. energy: -1.531 local terms energy: -187.934186 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -413.648388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.648388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.648388 (E_RNA) where: Base-Base interactions energy: -191.505 where: short stacking energy: -111.063 Base-Backbone interact. energy: -1.003 local terms energy: -185.140409 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -395.809573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.809573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.609573 (E_RNA) where: Base-Base interactions energy: -166.941 where: short stacking energy: -97.703 Base-Backbone interact. energy: -1.158 local terms energy: -193.510324 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -370.758601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.758601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.758601 (E_RNA) where: Base-Base interactions energy: -165.365 where: short stacking energy: -79.899 Base-Backbone interact. energy: 0.313 local terms energy: -169.706411 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -926.402656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.402656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.402656 (E_RNA) where: Base-Base interactions energy: -579.840 where: short stacking energy: -294.149 Base-Backbone interact. energy: -0.053 local terms energy: -310.510418 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -88.920 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -833.423764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.423764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.423764 (E_RNA) where: Base-Base interactions energy: -525.496 where: short stacking energy: -256.276 Base-Backbone interact. energy: 2.310 local terms energy: -274.237858 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -46.377 tors. eta vs tors. theta energy: -78.228 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -763.411006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.411006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.411006 (E_RNA) where: Base-Base interactions energy: -460.200 where: short stacking energy: -228.946 Base-Backbone interact. energy: -1.115 local terms energy: -266.095632 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -637.822365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.822365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.822365 (E_RNA) where: Base-Base interactions energy: -360.843 where: short stacking energy: -179.364 Base-Backbone interact. energy: 0.767 local terms energy: -241.747127 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -599.086586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086586 (E_RNA) where: Base-Base interactions energy: -351.095 where: short stacking energy: -187.557 Base-Backbone interact. energy: -0.494 local terms energy: -247.497461 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -52.363 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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -564.949005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.949005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.949005 (E_RNA) where: Base-Base interactions energy: -303.412 where: short stacking energy: -164.821 Base-Backbone interact. energy: -1.183 local terms energy: -224.353495 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -540.106658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.106658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.106658 (E_RNA) where: Base-Base interactions energy: -319.906 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.521 local terms energy: -219.680201 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -36.282 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: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -414.571315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.571315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.571315 (E_RNA) where: Base-Base interactions energy: -182.679 where: short stacking energy: -106.773 Base-Backbone interact. energy: 0.697 local terms energy: -196.590132 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -372.109122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.109122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.109122 (E_RNA) where: Base-Base interactions energy: -169.771 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.958 local terms energy: -165.379853 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -369.961531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.961531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.761531 (E_RNA) where: Base-Base interactions energy: -168.267 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.376 local terms energy: -167.118941 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: 0.654 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -904.655588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.655588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.455588 (E_RNA) where: Base-Base interactions energy: -568.008 where: short stacking energy: -277.147 Base-Backbone interact. energy: -0.185 local terms energy: -302.263054 where: bonds (distance) C4'-P energy: -63.506 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -85.476 Dist. restrs. and SS energy: -34.200 (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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -838.856380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.856380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.856380 (E_RNA) where: Base-Base interactions energy: -513.676 where: short stacking energy: -245.648 Base-Backbone interact. energy: -1.655 local terms energy: -287.525159 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -741.048669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.048669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.048669 (E_RNA) where: Base-Base interactions energy: -447.589 where: short stacking energy: -206.815 Base-Backbone interact. energy: 0.395 local terms energy: -257.855573 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -680.761593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.761593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.761593 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -207.146 Base-Backbone interact. energy: 1.393 local terms energy: -246.209058 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -604.499438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.499438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.299438 (E_RNA) where: Base-Base interactions energy: -340.089 where: short stacking energy: -190.682 Base-Backbone interact. energy: -1.382 local terms energy: -228.828336 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: -34.200 (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: 26 Temperature: 1.150000 Total energy: -495.431537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.431537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.431537 (E_RNA) where: Base-Base interactions energy: -275.945 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.893 local terms energy: -218.593925 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -35.839 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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -527.708635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.708635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.708635 (E_RNA) where: Base-Base interactions energy: -321.003 where: short stacking energy: -149.730 Base-Backbone interact. energy: -1.459 local terms energy: -205.245974 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -38.677 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: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -431.416636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.416636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.216636 (E_RNA) where: Base-Base interactions energy: -203.914 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.459 local terms energy: -192.843776 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -387.446919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.446919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.446919 (E_RNA) where: Base-Base interactions energy: -177.007 where: short stacking energy: -92.285 Base-Backbone interact. energy: 1.275 local terms energy: -175.714934 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -365.325582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.325582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.325582 (E_RNA) where: Base-Base interactions energy: -156.433 where: short stacking energy: -93.745 Base-Backbone interact. energy: 0.332 local terms energy: -173.224661 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -907.862447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.862447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.862447 (E_RNA) where: Base-Base interactions energy: -577.845 where: short stacking energy: -288.179 Base-Backbone interact. energy: -0.238 local terms energy: -293.779491 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -89.282 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -837.137752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.137752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.137752 (E_RNA) where: Base-Base interactions energy: -517.355 where: short stacking energy: -240.455 Base-Backbone interact. energy: -0.894 local terms energy: -282.889171 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -71.761 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -753.915016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.915016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.915016 (E_RNA) where: Base-Base interactions energy: -451.336 where: short stacking energy: -237.778 Base-Backbone interact. energy: -0.899 local terms energy: -265.680196 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -68.510 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -636.025503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.025503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025503 (E_RNA) where: Base-Base interactions energy: -349.648 where: short stacking energy: -181.886 Base-Backbone interact. energy: 0.668 local terms energy: -251.045229 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: -36.000 (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: 27 Temperature: 1.100000 Total energy: -679.554414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.554414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.554414 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -204.234 Base-Backbone interact. energy: -0.231 local terms energy: -222.392086 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -582.921486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.921486 (E_RNA) where: Base-Base interactions energy: -356.430 where: short stacking energy: -179.962 Base-Backbone interact. energy: -0.783 local terms energy: -225.708230 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -40.755 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -464.805665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.805665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.805665 (E_RNA) where: Base-Base interactions energy: -265.924 where: short stacking energy: -143.276 Base-Backbone interact. energy: 1.387 local terms energy: -200.268951 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -27.507 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: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -426.901209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.901209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.901209 (E_RNA) where: Base-Base interactions energy: -218.106 where: short stacking energy: -100.311 Base-Backbone interact. energy: 1.076 local terms energy: -173.871827 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -392.247324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.247324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.047324 (E_RNA) where: Base-Base interactions energy: -180.326 where: short stacking energy: -106.022 Base-Backbone interact. energy: 0.204 local terms energy: -177.925413 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: -34.200 (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: 27 Temperature: 1.350000 Total energy: -369.656913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.656913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.856913 (E_RNA) where: Base-Base interactions energy: -167.655 where: short stacking energy: -92.789 Base-Backbone interact. energy: -1.300 local terms energy: -171.901546 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -921.689646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.689646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.689646 (E_RNA) where: Base-Base interactions energy: -585.565 where: short stacking energy: -296.793 Base-Backbone interact. energy: -0.009 local terms energy: -300.114988 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -62.303 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -91.399 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -845.421742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.421742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.421742 (E_RNA) where: Base-Base interactions energy: -532.690 where: short stacking energy: -234.864 Base-Backbone interact. energy: -0.895 local terms energy: -275.837345 where: bonds (distance) C4'-P energy: -60.743 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -744.994882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.994882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.794882 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -207.409 Base-Backbone interact. energy: 1.468 local terms energy: -277.018702 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -684.616962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.616962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.616962 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -207.865 Base-Backbone interact. energy: -0.761 local terms energy: -240.405435 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: -36.000 (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: 28 Temperature: 1.100000 Total energy: -697.326530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.326530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.326530 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -208.442 Base-Backbone interact. energy: -0.615 local terms energy: -230.307615 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -577.929359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.929359 (E_RNA) where: Base-Base interactions energy: -369.632 where: short stacking energy: -184.590 Base-Backbone interact. energy: -0.826 local terms energy: -207.470567 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -37.137 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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -472.617153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.617153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.617153 (E_RNA) where: Base-Base interactions energy: -249.039 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.376 local terms energy: -223.202257 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -42.601 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: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -391.321355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.321355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.321355 (E_RNA) where: Base-Base interactions energy: -181.046 where: short stacking energy: -106.776 Base-Backbone interact. energy: 0.935 local terms energy: -175.210137 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -411.390318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.390318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.390318 (E_RNA) where: Base-Base interactions energy: -182.908 where: short stacking energy: -98.519 Base-Backbone interact. energy: 3.724 local terms energy: -196.206166 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -418.801917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.801917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.401917 (E_RNA) where: Base-Base interactions energy: -191.273 where: short stacking energy: -109.403 Base-Backbone interact. energy: 0.304 local terms energy: -195.433481 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -925.909013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.909013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.909013 (E_RNA) where: Base-Base interactions energy: -585.087 where: short stacking energy: -289.121 Base-Backbone interact. energy: -0.293 local terms energy: -304.528803 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -66.061 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -823.533737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.533737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.533737 (E_RNA) where: Base-Base interactions energy: -518.400 where: short stacking energy: -234.468 Base-Backbone interact. energy: 0.085 local terms energy: -269.218961 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -47.577 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -751.097201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.097201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.097201 (E_RNA) where: Base-Base interactions energy: -455.123 where: short stacking energy: -224.803 Base-Backbone interact. energy: -0.150 local terms energy: -259.824387 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -742.711640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.711640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.711640 (E_RNA) where: Base-Base interactions energy: -462.803 where: short stacking energy: -213.045 Base-Backbone interact. energy: -1.376 local terms energy: -242.532210 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -671.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.339065 (E_RNA) where: Base-Base interactions energy: -386.457 where: short stacking energy: -185.665 Base-Backbone interact. energy: -0.994 local terms energy: -247.888812 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -56.071 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -543.134381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.134381 (E_RNA) where: Base-Base interactions energy: -328.193 where: short stacking energy: -166.907 Base-Backbone interact. energy: 0.640 local terms energy: -215.581327 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -37.286 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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -437.923228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.923228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.923228 (E_RNA) where: Base-Base interactions energy: -257.195 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.836 local terms energy: -179.891945 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -19.998 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -401.415068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.415068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.415068 (E_RNA) where: Base-Base interactions energy: -181.302 where: short stacking energy: -111.512 Base-Backbone interact. energy: -1.489 local terms energy: -182.624703 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -406.080204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.080204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.880204 (E_RNA) where: Base-Base interactions energy: -207.399 where: short stacking energy: -121.100 Base-Backbone interact. energy: -1.540 local terms energy: -162.941334 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -367.932342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.932342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.732342 (E_RNA) where: Base-Base interactions energy: -165.293 where: short stacking energy: -93.926 Base-Backbone interact. energy: 1.946 local terms energy: -170.385406 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -910.238403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.238403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.238403 (E_RNA) where: Base-Base interactions energy: -570.419 where: short stacking energy: -275.261 Base-Backbone interact. energy: 0.843 local terms energy: -304.662349 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -84.278 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -845.189956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.189956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.189956 (E_RNA) where: Base-Base interactions energy: -538.395 where: short stacking energy: -244.767 Base-Backbone interact. energy: -1.754 local terms energy: -269.040988 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -71.177 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -778.747259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.747259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.747259 (E_RNA) where: Base-Base interactions energy: -472.911 where: short stacking energy: -244.878 Base-Backbone interact. energy: -0.670 local terms energy: -269.166910 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -67.545 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -704.361784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.361784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.161784 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -213.013 Base-Backbone interact. energy: -1.619 local terms energy: -234.548789 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -628.313960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.313960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313960 (E_RNA) where: Base-Base interactions energy: -357.294 where: short stacking energy: -179.975 Base-Backbone interact. energy: -0.847 local terms energy: -234.172912 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -549.192812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.192812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192812 (E_RNA) where: Base-Base interactions energy: -330.623 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.432 local terms energy: -218.138214 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -30.866 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: 30 Temperature: 1.200000 Total energy: -442.305108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.305108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.305108 (E_RNA) where: Base-Base interactions energy: -204.714 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.655 local terms energy: -200.936751 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -400.522654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.522654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.522654 (E_RNA) where: Base-Base interactions energy: -218.988 where: short stacking energy: -105.096 Base-Backbone interact. energy: 1.362 local terms energy: -182.896144 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -14.696 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: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -417.851816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.851816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.851816 (E_RNA) where: Base-Base interactions energy: -185.237 where: short stacking energy: -112.978 Base-Backbone interact. energy: -1.476 local terms energy: -195.139482 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -384.825921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.825921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.625921 (E_RNA) where: Base-Base interactions energy: -184.963 where: short stacking energy: -109.534 Base-Backbone interact. energy: -1.653 local terms energy: -164.009648 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -893.895732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.895732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.495732 (E_RNA) where: Base-Base interactions energy: -558.934 where: short stacking energy: -285.711 Base-Backbone interact. energy: -0.511 local terms energy: -302.050434 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -79.232 Dist. restrs. and SS energy: -32.400 (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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -836.316511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.316511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.116511 (E_RNA) where: Base-Base interactions energy: -525.860 where: short stacking energy: -239.637 Base-Backbone interact. energy: -0.507 local terms energy: -275.749755 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -755.729622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.729622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.729622 (E_RNA) where: Base-Base interactions energy: -460.834 where: short stacking energy: -232.410 Base-Backbone interact. energy: -0.334 local terms energy: -258.561784 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -66.384 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -706.426455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.426455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.226455 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -205.875 Base-Backbone interact. energy: -1.729 local terms energy: -240.189066 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -622.409199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.409199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.409199 (E_RNA) where: Base-Base interactions energy: -357.362 where: short stacking energy: -178.885 Base-Backbone interact. energy: -1.784 local terms energy: -227.262714 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -581.595327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595327 (E_RNA) where: Base-Base interactions energy: -364.177 where: short stacking energy: -173.745 Base-Backbone interact. energy: 1.675 local terms energy: -219.092930 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -32.644 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: 31 Temperature: 1.200000 Total energy: -422.938646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.938646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.738646 (E_RNA) where: Base-Base interactions energy: -205.535 where: short stacking energy: -135.714 Base-Backbone interact. energy: 6.081 local terms energy: -189.285005 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -437.862816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.862816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.862816 (E_RNA) where: Base-Base interactions energy: -202.386 where: short stacking energy: -112.787 Base-Backbone interact. energy: -1.096 local terms energy: -198.381085 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -330.661769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.661769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.661769 (E_RNA) where: Base-Base interactions energy: -158.985 where: short stacking energy: -93.321 Base-Backbone interact. energy: 1.014 local terms energy: -172.690871 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -6.011 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -392.077959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.077959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.677959 (E_RNA) where: Base-Base interactions energy: -190.524 where: short stacking energy: -111.910 Base-Backbone interact. energy: -1.005 local terms energy: -168.149424 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -908.464634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.464634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.464634 (E_RNA) where: Base-Base interactions energy: -562.801 where: short stacking energy: -279.836 Base-Backbone interact. energy: 0.156 local terms energy: -309.820033 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -65.842 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -83.022 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -861.450886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.450886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.450886 (E_RNA) where: Base-Base interactions energy: -536.463 where: short stacking energy: -255.149 Base-Backbone interact. energy: 0.373 local terms energy: -289.360715 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -73.472 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -744.632352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.632352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.632352 (E_RNA) where: Base-Base interactions energy: -463.744 where: short stacking energy: -220.280 Base-Backbone interact. energy: -0.680 local terms energy: -244.208451 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -740.447730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.447730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.447730 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -219.906 Base-Backbone interact. energy: 0.192 local terms energy: -252.748125 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -64.851 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -570.718155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.718155 (E_RNA) where: Base-Base interactions energy: -354.877 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.525 local terms energy: -215.315750 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -29.125 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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -619.485161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.485161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.485161 (E_RNA) where: Base-Base interactions energy: -347.256 where: short stacking energy: -183.959 Base-Backbone interact. energy: -0.603 local terms energy: -235.625452 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -487.116552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.116552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.916552 (E_RNA) where: Base-Base interactions energy: -244.797 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.483 local terms energy: -207.636383 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -380.034007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.034007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.034007 (E_RNA) where: Base-Base interactions energy: -170.762 where: short stacking energy: -112.113 Base-Backbone interact. energy: -0.194 local terms energy: -173.077468 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -405.611313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.611313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.611313 (E_RNA) where: Base-Base interactions energy: -178.927 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.824 local terms energy: -189.860119 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -346.209998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.209998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.209998 (E_RNA) where: Base-Base interactions energy: -192.419 where: short stacking energy: -90.537 Base-Backbone interact. energy: -1.217 local terms energy: -152.573546 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -10.120 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -900.534314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.534314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.534314 (E_RNA) where: Base-Base interactions energy: -558.471 where: short stacking energy: -280.977 Base-Backbone interact. energy: -0.182 local terms energy: -305.880976 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -48.986 tors. eta vs tors. theta energy: -91.359 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -847.942447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.942447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.542447 (E_RNA) where: Base-Base interactions energy: -534.422 where: short stacking energy: -253.507 Base-Backbone interact. energy: -0.577 local terms energy: -280.543445 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -753.527950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.527950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.527950 (E_RNA) where: Base-Base interactions energy: -456.278 where: short stacking energy: -223.967 Base-Backbone interact. energy: -1.542 local terms energy: -259.708197 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -744.140944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.140944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.140944 (E_RNA) where: Base-Base interactions energy: -454.382 where: short stacking energy: -218.139 Base-Backbone interact. energy: -2.255 local terms energy: -251.503473 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -60.345 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -570.890687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890687 (E_RNA) where: Base-Base interactions energy: -340.164 where: short stacking energy: -179.753 Base-Backbone interact. energy: -0.674 local terms energy: -230.052467 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -44.236 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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -612.560710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.560710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560710 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -195.202 Base-Backbone interact. energy: -0.548 local terms energy: -214.606245 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -452.393326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.393326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.393326 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -121.896 Base-Backbone interact. energy: -1.438 local terms energy: -212.914062 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -420.903336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.903336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.903336 (E_RNA) where: Base-Base interactions energy: -201.684 where: short stacking energy: -118.045 Base-Backbone interact. energy: -0.871 local terms energy: -182.348877 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -403.754629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.754629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.954629 (E_RNA) where: Base-Base interactions energy: -183.626 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.343 local terms energy: -190.986408 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -371.488677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.488677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.488677 (E_RNA) where: Base-Base interactions energy: -196.499 where: short stacking energy: -102.798 Base-Backbone interact. energy: 0.515 local terms energy: -175.504692 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -9.077 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -924.241271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.241271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.241271 (E_RNA) where: Base-Base interactions energy: -586.495 where: short stacking energy: -290.281 Base-Backbone interact. energy: -0.059 local terms energy: -301.686850 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -87.980 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -852.706321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.706321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.706321 (E_RNA) where: Base-Base interactions energy: -537.821 where: short stacking energy: -249.936 Base-Backbone interact. energy: 3.994 local terms energy: -282.878781 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -69.809 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -736.593807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.593807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.593807 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -225.452 Base-Backbone interact. energy: -0.972 local terms energy: -260.659854 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -56.429 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -772.129628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.129628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.129628 (E_RNA) where: Base-Base interactions energy: -473.328 where: short stacking energy: -237.646 Base-Backbone interact. energy: -1.324 local terms energy: -261.476759 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -650.297817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.297817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.097817 (E_RNA) where: Base-Base interactions energy: -373.614 where: short stacking energy: -211.592 Base-Backbone interact. energy: 0.687 local terms energy: -243.170561 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -543.799311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.799311 (E_RNA) where: Base-Base interactions energy: -331.425 where: short stacking energy: -174.238 Base-Backbone interact. energy: 0.890 local terms energy: -213.264510 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -35.370 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: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -442.423275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.423275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.423275 (E_RNA) where: Base-Base interactions energy: -208.658 where: short stacking energy: -129.833 Base-Backbone interact. energy: 0.282 local terms energy: -198.047055 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -400.890840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.890840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.890840 (E_RNA) where: Base-Base interactions energy: -188.465 where: short stacking energy: -99.066 Base-Backbone interact. energy: 1.094 local terms energy: -177.519593 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -378.430809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.430809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.430809 (E_RNA) where: Base-Base interactions energy: -208.984 where: short stacking energy: -121.057 Base-Backbone interact. energy: 0.404 local terms energy: -169.850836 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -19.817 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: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -374.939647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.939647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.939647 (E_RNA) where: Base-Base interactions energy: -162.904 where: short stacking energy: -100.823 Base-Backbone interact. energy: -0.727 local terms energy: -175.307844 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. 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: -908.974002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.974002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.974002 (E_RNA) where: Base-Base interactions energy: -579.727 where: short stacking energy: -287.269 Base-Backbone interact. energy: -0.104 local terms energy: -293.143527 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -857.769847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.769847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.769847 (E_RNA) where: Base-Base interactions energy: -526.927 where: short stacking energy: -248.969 Base-Backbone interact. energy: 0.545 local terms energy: -295.387514 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -79.869 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -759.245596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.245596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.245596 (E_RNA) where: Base-Base interactions energy: -466.308 where: short stacking energy: -229.664 Base-Backbone interact. energy: 0.313 local terms energy: -257.250751 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -776.287750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.287750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.087750 (E_RNA) where: Base-Base interactions energy: -481.698 where: short stacking energy: -243.019 Base-Backbone interact. energy: 1.955 local terms energy: -262.344722 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -711.063366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.063366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.063366 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -233.400 Base-Backbone interact. energy: 0.481 local terms energy: -247.102340 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -544.268663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.268663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268663 (E_RNA) where: Base-Base interactions energy: -336.874 where: short stacking energy: -164.812 Base-Backbone interact. energy: 0.668 local terms energy: -208.062948 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -36.113 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -468.304708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.304708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.104708 (E_RNA) where: Base-Base interactions energy: -237.920 where: short stacking energy: -130.396 Base-Backbone interact. energy: -1.745 local terms energy: -194.439182 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -368.499065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.499065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.499065 (E_RNA) where: Base-Base interactions energy: -197.278 where: short stacking energy: -136.919 Base-Backbone interact. energy: -1.270 local terms energy: -169.951080 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -19.990 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -386.412503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.012503 (E_RNA) where: Base-Base interactions energy: -195.632 where: short stacking energy: -92.073 Base-Backbone interact. energy: 0.617 local terms energy: -158.997968 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: -32.400 (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: 35 Temperature: 1.350000 Total energy: -360.984045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.984045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.984045 (E_RNA) where: Base-Base interactions energy: -168.633 where: short stacking energy: -97.066 Base-Backbone interact. energy: 2.106 local terms energy: -158.456459 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -911.173135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.173135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.173135 (E_RNA) where: Base-Base interactions energy: -559.697 where: short stacking energy: -286.290 Base-Backbone interact. energy: -0.859 local terms energy: -314.616722 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -89.953 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -864.169488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.169488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.169488 (E_RNA) where: Base-Base interactions energy: -529.789 where: short stacking energy: -247.907 Base-Backbone interact. energy: -0.403 local terms energy: -297.976933 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -75.154 Dist. restrs. and SS energy: -36.000 (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: 36 Temperature: 1.000000 Total energy: -811.174140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.174140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.174140 (E_RNA) where: Base-Base interactions energy: -497.305 where: short stacking energy: -249.842 Base-Backbone interact. energy: -1.274 local terms energy: -276.595418 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -76.193 Dist. restrs. and SS energy: -36.000 (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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -687.347365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.347365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.347365 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -204.865 Base-Backbone interact. energy: 0.538 local terms energy: -245.918562 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -706.054398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.054398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.054398 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -201.914 Base-Backbone interact. energy: -0.497 local terms energy: -258.095443 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -561.508998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.508998 (E_RNA) where: Base-Base interactions energy: -347.853 where: short stacking energy: -159.217 Base-Backbone interact. energy: 0.683 local terms energy: -214.339148 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -29.150 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -510.872623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.872623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.872623 (E_RNA) where: Base-Base interactions energy: -274.517 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.688 local terms energy: -199.667036 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -390.448272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.448272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.448272 (E_RNA) where: Base-Base interactions energy: -222.581 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.532 local terms energy: -167.334704 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -16.311 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: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -380.105809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.105809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.105809 (E_RNA) where: Base-Base interactions energy: -174.679 where: short stacking energy: -94.068 Base-Backbone interact. energy: -0.808 local terms energy: -168.618974 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -388.837844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.837844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.837844 (E_RNA) where: Base-Base interactions energy: -190.906 where: short stacking energy: -113.120 Base-Backbone interact. energy: -1.036 local terms energy: -160.895897 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -923.366103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.366103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.366103 (E_RNA) where: Base-Base interactions energy: -594.739 where: short stacking energy: -282.600 Base-Backbone interact. energy: -0.018 local terms energy: -292.609485 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -62.487 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -848.685343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.685343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.485343 (E_RNA) where: Base-Base interactions energy: -530.039 where: short stacking energy: -247.594 Base-Backbone interact. energy: -0.711 local terms energy: -283.735754 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -77.653 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -830.260964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.260964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.260964 (E_RNA) where: Base-Base interactions energy: -511.996 where: short stacking energy: -240.811 Base-Backbone interact. energy: -1.141 local terms energy: -281.124082 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -79.122 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -770.796892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.796892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.796892 (E_RNA) where: Base-Base interactions energy: -451.102 where: short stacking energy: -223.424 Base-Backbone interact. energy: 1.174 local terms energy: -284.868873 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: -36.000 (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: 37 Temperature: 1.100000 Total energy: -654.777579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.777579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.777579 (E_RNA) where: Base-Base interactions energy: -374.255 where: short stacking energy: -191.033 Base-Backbone interact. energy: -0.343 local terms energy: -244.179917 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -590.439502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439502 (E_RNA) where: Base-Base interactions energy: -371.852 where: short stacking energy: -174.707 Base-Backbone interact. energy: -1.216 local terms energy: -217.370938 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -35.939 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: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -508.774969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.774969 (E_RNA) where: Base-Base interactions energy: -266.474 where: short stacking energy: -128.106 Base-Backbone interact. energy: 1.240 local terms energy: -207.541177 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -439.489976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.489976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.089976 (E_RNA) where: Base-Base interactions energy: -225.376 where: short stacking energy: -126.559 Base-Backbone interact. energy: 0.024 local terms energy: -181.738384 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -380.426007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.426007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.426007 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -107.854 Base-Backbone interact. energy: -1.654 local terms energy: -182.821371 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -11.487 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: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -358.885561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.885561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.885561 (E_RNA) where: Base-Base interactions energy: -165.669 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.571 local terms energy: -156.645097 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -870.963201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.963201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.963201 (E_RNA) where: Base-Base interactions energy: -544.076 where: short stacking energy: -244.080 Base-Backbone interact. energy: 1.407 local terms energy: -292.294627 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -892.152018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.152018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.152018 (E_RNA) where: Base-Base interactions energy: -561.622 where: short stacking energy: -283.595 Base-Backbone interact. energy: -0.857 local terms energy: -293.673152 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: -36.000 (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: 38 Temperature: 1.000000 Total energy: -838.284391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.284391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.084391 (E_RNA) where: Base-Base interactions energy: -539.798 where: short stacking energy: -256.438 Base-Backbone interact. energy: -0.106 local terms energy: -264.180102 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -72.294 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -762.906337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.906337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.906337 (E_RNA) where: Base-Base interactions energy: -453.521 where: short stacking energy: -215.067 Base-Backbone interact. energy: -0.309 local terms energy: -273.075451 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -678.785105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.785105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.785105 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -226.953 Base-Backbone interact. energy: -0.540 local terms energy: -244.655904 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -61.897 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -647.194706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.194706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.194706 (E_RNA) where: Base-Base interactions energy: -372.366 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.693 local terms energy: -238.135129 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -518.238937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.238937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.038937 (E_RNA) where: Base-Base interactions energy: -283.221 where: short stacking energy: -131.448 Base-Backbone interact. energy: -1.014 local terms energy: -199.804369 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -502.490592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.490592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.490592 (E_RNA) where: Base-Base interactions energy: -263.660 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.369 local terms energy: -202.461774 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -357.166710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.166710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.166710 (E_RNA) where: Base-Base interactions energy: -200.755 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.449 local terms energy: -155.963084 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -16.081 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: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -395.711894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.711894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.711894 (E_RNA) where: Base-Base interactions energy: -183.383 where: short stacking energy: -92.359 Base-Backbone interact. energy: 0.326 local terms energy: -176.654816 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -884.553105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.553105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.553105 (E_RNA) where: Base-Base interactions energy: -540.122 where: short stacking energy: -259.098 Base-Backbone interact. energy: -0.005 local terms energy: -308.426219 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -62.840 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -48.949 tors. eta vs tors. theta energy: -79.460 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -892.446335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.446335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.446335 (E_RNA) where: Base-Base interactions energy: -558.528 where: short stacking energy: -285.004 Base-Backbone interact. energy: -0.157 local terms energy: -297.762025 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -85.154 Dist. restrs. and SS energy: -36.000 (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: 39 Temperature: 1.000000 Total energy: -818.491573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.491573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.291573 (E_RNA) where: Base-Base interactions energy: -499.397 where: short stacking energy: -256.237 Base-Backbone interact. energy: -0.552 local terms energy: -284.342517 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -77.098 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -724.068777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.068777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.068777 (E_RNA) where: Base-Base interactions energy: -442.483 where: short stacking energy: -218.451 Base-Backbone interact. energy: -0.717 local terms energy: -244.868839 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -670.506781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.506781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.506781 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -209.676 Base-Backbone interact. energy: 2.398 local terms energy: -248.460149 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -53.564 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -679.726537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.726537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.726537 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -214.446 Base-Backbone interact. energy: -2.411 local terms energy: -241.000785 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -572.523114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.523114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.523114 (E_RNA) where: Base-Base interactions energy: -322.454 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.164 local terms energy: -213.905723 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -431.138112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.138112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.138112 (E_RNA) where: Base-Base interactions energy: -222.182 where: short stacking energy: -103.544 Base-Backbone interact. energy: 4.804 local terms energy: -177.760840 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -314.537658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.537658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.537658 (E_RNA) where: Base-Base interactions energy: -143.164 where: short stacking energy: -84.379 Base-Backbone interact. energy: -2.134 local terms energy: -169.239349 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -9.877 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: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -393.473679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.473679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.273679 (E_RNA) where: Base-Base interactions energy: -198.703 where: short stacking energy: -97.548 Base-Backbone interact. energy: -0.456 local terms energy: -160.114928 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -14.885 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -929.869661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.869661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.869661 (E_RNA) where: Base-Base interactions energy: -574.349 where: short stacking energy: -283.992 Base-Backbone interact. energy: -0.552 local terms energy: -318.968596 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -88.904 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -856.621499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.621499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.621499 (E_RNA) where: Base-Base interactions energy: -520.898 where: short stacking energy: -242.156 Base-Backbone interact. energy: -0.566 local terms energy: -299.157649 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -76.615 Dist. restrs. and SS energy: -36.000 (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: 40 Temperature: 1.000000 Total energy: -835.190106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.190106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.190106 (E_RNA) where: Base-Base interactions energy: -520.777 where: short stacking energy: -235.704 Base-Backbone interact. energy: -0.780 local terms energy: -277.633293 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -63.755 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -721.458188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.458188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.458188 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -219.411 Base-Backbone interact. energy: -1.029 local terms energy: -248.849037 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: -36.000 (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: 40 Temperature: 1.100000 Total energy: -681.270973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.270973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.270973 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -212.736 Base-Backbone interact. energy: 1.483 local terms energy: -249.695352 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -650.228893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.228893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.228893 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -212.216 Base-Backbone interact. energy: -0.249 local terms energy: -206.411610 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -44.849 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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -530.666314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.666314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.466314 (E_RNA) where: Base-Base interactions energy: -284.071 where: short stacking energy: -135.584 Base-Backbone interact. energy: 1.987 local terms energy: -214.382115 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -418.156880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.156880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.956880 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.081 local terms energy: -174.860548 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -401.743192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.743192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.743192 (E_RNA) where: Base-Base interactions energy: -191.572 where: short stacking energy: -89.469 Base-Backbone interact. energy: 0.346 local terms energy: -174.517142 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -294.334657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.334657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.334657 (E_RNA) where: Base-Base interactions energy: -127.148 where: short stacking energy: -77.517 Base-Backbone interact. energy: 4.731 local terms energy: -171.918001 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: 0.506 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: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -904.423516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.423516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.423516 (E_RNA) where: Base-Base interactions energy: -570.013 where: short stacking energy: -296.067 Base-Backbone interact. energy: 0.025 local terms energy: -298.435243 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -58.571 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -871.863579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.863579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.863579 (E_RNA) where: Base-Base interactions energy: -548.301 where: short stacking energy: -264.870 Base-Backbone interact. energy: 1.085 local terms energy: -288.648026 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -81.702 Dist. restrs. and SS energy: -36.000 (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: 41 Temperature: 1.000000 Total energy: -866.898410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.898410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.898410 (E_RNA) where: Base-Base interactions energy: -543.372 where: short stacking energy: -256.827 Base-Backbone interact. energy: 1.021 local terms energy: -288.547386 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -82.598 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -773.405167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.405167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.405167 (E_RNA) where: Base-Base interactions energy: -464.194 where: short stacking energy: -240.957 Base-Backbone interact. energy: -0.848 local terms energy: -272.362757 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -68.250 Dist. restrs. and SS energy: -36.000 (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: 41 Temperature: 1.100000 Total energy: -678.287304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.287304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.087304 (E_RNA) where: Base-Base interactions energy: -390.516 where: short stacking energy: -202.073 Base-Backbone interact. energy: -0.276 local terms energy: -253.295163 where: bonds (distance) C4'-P energy: -57.982 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -702.183242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.183242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.183242 (E_RNA) where: Base-Base interactions energy: -464.259 where: short stacking energy: -224.420 Base-Backbone interact. energy: -1.666 local terms energy: -236.259108 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -60.596 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -518.311832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.311832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311832 (E_RNA) where: Base-Base interactions energy: -276.747 where: short stacking energy: -138.993 Base-Backbone interact. energy: -1.213 local terms energy: -204.352523 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -419.279030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.279030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079030 (E_RNA) where: Base-Base interactions energy: -187.636 where: short stacking energy: -101.565 Base-Backbone interact. energy: -0.509 local terms energy: -196.933628 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -375.335166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.335166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.335166 (E_RNA) where: Base-Base interactions energy: -182.487 where: short stacking energy: -92.607 Base-Backbone interact. energy: 0.395 local terms energy: -157.243952 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -232.664280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.664280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.664280 (E_RNA) where: Base-Base interactions energy: -80.830 where: short stacking energy: -75.502 Base-Backbone interact. energy: -1.417 local terms energy: -150.417322 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: 2.789 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: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -912.958255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.958255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.958255 (E_RNA) where: Base-Base interactions energy: -584.422 where: short stacking energy: -297.427 Base-Backbone interact. energy: -0.681 local terms energy: -291.854680 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -865.729755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.729755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.729755 (E_RNA) where: Base-Base interactions energy: -540.844 where: short stacking energy: -263.629 Base-Backbone interact. energy: 0.699 local terms energy: -289.584733 where: bonds (distance) C4'-P energy: -58.948 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -75.942 Dist. restrs. and SS energy: -36.000 (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: 42 Temperature: 1.000000 Total energy: -864.574741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.574741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.574741 (E_RNA) where: Base-Base interactions energy: -533.915 where: short stacking energy: -272.482 Base-Backbone interact. energy: 0.281 local terms energy: -294.940700 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -81.809 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -814.938848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.938848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.938848 (E_RNA) where: Base-Base interactions energy: -508.300 where: short stacking energy: -255.711 Base-Backbone interact. energy: -0.384 local terms energy: -270.255011 where: bonds (distance) C4'-P energy: -56.621 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -78.953 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -694.564297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.564297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.564297 (E_RNA) where: Base-Base interactions energy: -444.809 where: short stacking energy: -208.664 Base-Backbone interact. energy: 0.245 local terms energy: -250.000417 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -64.283 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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -591.566394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.566394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.366394 (E_RNA) where: Base-Base interactions energy: -342.798 where: short stacking energy: -171.234 Base-Backbone interact. energy: 0.057 local terms energy: -214.625022 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. 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: -532.245028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.245028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.245028 (E_RNA) where: Base-Base interactions energy: -292.439 where: short stacking energy: -155.707 Base-Backbone interact. energy: 1.515 local terms energy: -205.320933 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -392.283134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.283134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.283134 (E_RNA) where: Base-Base interactions energy: -175.652 where: short stacking energy: -101.935 Base-Backbone interact. energy: 0.247 local terms energy: -180.878455 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -390.170415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.170415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.170415 (E_RNA) where: Base-Base interactions energy: -186.843 where: short stacking energy: -103.354 Base-Backbone interact. energy: -0.175 local terms energy: -167.151942 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -286.839151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.839151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.039151 (E_RNA) where: Base-Base interactions energy: -139.221 where: short stacking energy: -84.790 Base-Backbone interact. energy: -0.775 local terms energy: -145.043650 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -917.312319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.312319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.712319 (E_RNA) where: Base-Base interactions energy: -591.188 where: short stacking energy: -293.290 Base-Backbone interact. energy: -1.182 local terms energy: -294.342272 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -65.632 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -83.989 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -884.444555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.444555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.444555 (E_RNA) where: Base-Base interactions energy: -567.893 where: short stacking energy: -281.907 Base-Backbone interact. energy: -0.721 local terms energy: -279.831115 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -82.945 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -831.965166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.965166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.965166 (E_RNA) where: Base-Base interactions energy: -519.026 where: short stacking energy: -270.551 Base-Backbone interact. energy: 2.036 local terms energy: -278.975222 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -808.045295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.045295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.045295 (E_RNA) where: Base-Base interactions energy: -500.812 where: short stacking energy: -258.773 Base-Backbone interact. energy: -0.262 local terms energy: -270.971643 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -739.346046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.346046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.346046 (E_RNA) where: Base-Base interactions energy: -473.432 where: short stacking energy: -235.997 Base-Backbone interact. energy: -0.571 local terms energy: -265.342968 where: bonds (distance) C4'-P energy: -58.080 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -68.823 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: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -573.143304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.143304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.943304 (E_RNA) where: Base-Base interactions energy: -307.913 where: short stacking energy: -152.086 Base-Backbone interact. energy: 1.815 local terms energy: -232.845559 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -549.875989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.875989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.875989 (E_RNA) where: Base-Base interactions energy: -314.282 where: short stacking energy: -142.176 Base-Backbone interact. energy: 0.317 local terms energy: -199.911136 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -409.413909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.413909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.413909 (E_RNA) where: Base-Base interactions energy: -209.081 where: short stacking energy: -109.100 Base-Backbone interact. energy: -1.841 local terms energy: -162.492280 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -382.802930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.802930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.202930 (E_RNA) where: Base-Base interactions energy: -167.630 where: short stacking energy: -100.280 Base-Backbone interact. energy: -1.354 local terms energy: -183.219161 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -331.172152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.172152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.372152 (E_RNA) where: Base-Base interactions energy: -174.204 where: short stacking energy: -101.678 Base-Backbone interact. energy: 2.678 local terms energy: -157.846191 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -916.682642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.682642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.682642 (E_RNA) where: Base-Base interactions energy: -583.723 where: short stacking energy: -295.618 Base-Backbone interact. energy: -0.161 local terms energy: -296.798842 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -82.312 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -871.723846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.723846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.723846 (E_RNA) where: Base-Base interactions energy: -538.975 where: short stacking energy: -262.891 Base-Backbone interact. energy: -1.679 local terms energy: -295.070205 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -76.473 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -853.230923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.230923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.230923 (E_RNA) where: Base-Base interactions energy: -535.073 where: short stacking energy: -264.499 Base-Backbone interact. energy: 0.975 local terms energy: -283.132644 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -78.516 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -814.253605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.253605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.253605 (E_RNA) where: Base-Base interactions energy: -516.112 where: short stacking energy: -243.189 Base-Backbone interact. energy: 0.025 local terms energy: -262.166777 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -75.152 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -720.886561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.886561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.886561 (E_RNA) where: Base-Base interactions energy: -454.603 where: short stacking energy: -211.322 Base-Backbone interact. energy: 0.044 local terms energy: -266.327205 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -58.349 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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -616.608060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.608060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408060 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -184.891 Base-Backbone interact. energy: -0.645 local terms energy: -217.834798 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -555.943541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.943541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.943541 (E_RNA) where: Base-Base interactions energy: -313.167 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.098 local terms energy: -206.679389 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -404.022757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.022757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.822757 (E_RNA) where: Base-Base interactions energy: -187.982 where: short stacking energy: -112.907 Base-Backbone interact. energy: -1.044 local terms energy: -180.796427 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -380.954002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.954002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.954002 (E_RNA) where: Base-Base interactions energy: -166.992 where: short stacking energy: -107.941 Base-Backbone interact. energy: 2.151 local terms energy: -180.113241 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -301.845579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.845579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.845579 (E_RNA) where: Base-Base interactions energy: -145.048 where: short stacking energy: -93.886 Base-Backbone interact. energy: -1.489 local terms energy: -155.308475 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -10.384 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: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -912.855117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.855117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.855117 (E_RNA) where: Base-Base interactions energy: -572.735 where: short stacking energy: -275.992 Base-Backbone interact. energy: -0.966 local terms energy: -303.153527 where: bonds (distance) C4'-P energy: -59.126 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -81.516 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -885.289454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.289454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.289454 (E_RNA) where: Base-Base interactions energy: -546.575 where: short stacking energy: -275.330 Base-Backbone interact. energy: -0.742 local terms energy: -301.972442 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -91.196 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -829.217344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.217344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.017344 (E_RNA) where: Base-Base interactions energy: -515.234 where: short stacking energy: -238.773 Base-Backbone interact. energy: -0.194 local terms energy: -279.589406 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -793.736106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.736106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.536106 (E_RNA) where: Base-Base interactions energy: -490.235 where: short stacking energy: -249.664 Base-Backbone interact. energy: -0.104 local terms energy: -269.196912 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -695.391906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.391906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.391906 (E_RNA) where: Base-Base interactions energy: -448.691 where: short stacking energy: -218.775 Base-Backbone interact. energy: -0.163 local terms energy: -246.538510 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -66.484 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -594.690917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.690917 (E_RNA) where: Base-Base interactions energy: -343.451 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.002 local terms energy: -215.238417 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -559.356784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.356784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.156784 (E_RNA) where: Base-Base interactions energy: -326.906 where: short stacking energy: -179.511 Base-Backbone interact. energy: -0.027 local terms energy: -198.224094 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -394.220496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.220496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.220496 (E_RNA) where: Base-Base interactions energy: -170.301 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.241 local terms energy: -187.678449 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -385.341022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.341022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.141022 (E_RNA) where: Base-Base interactions energy: -183.893 where: short stacking energy: -91.427 Base-Backbone interact. energy: -0.864 local terms energy: -166.383770 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -265.488906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.488906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.488906 (E_RNA) where: Base-Base interactions energy: -100.766 where: short stacking energy: -84.076 Base-Backbone interact. energy: 0.724 local terms energy: -165.446181 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -13.298 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -929.786798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.786798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.786798 (E_RNA) where: Base-Base interactions energy: -589.777 where: short stacking energy: -300.061 Base-Backbone interact. energy: 0.615 local terms energy: -304.625227 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -66.179 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -887.437110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.437110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.437110 (E_RNA) where: Base-Base interactions energy: -561.850 where: short stacking energy: -273.219 Base-Backbone interact. energy: -0.213 local terms energy: -289.374222 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -84.354 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -832.708712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.708712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.708712 (E_RNA) where: Base-Base interactions energy: -533.664 where: short stacking energy: -243.743 Base-Backbone interact. energy: 0.652 local terms energy: -263.696374 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -804.931886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.931886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.931886 (E_RNA) where: Base-Base interactions energy: -497.243 where: short stacking energy: -231.605 Base-Backbone interact. energy: -0.413 local terms energy: -271.276403 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -76.811 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -689.579389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.579389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.579389 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -226.330 Base-Backbone interact. energy: -1.580 local terms energy: -245.929109 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -65.544 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: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -633.753156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.753156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753156 (E_RNA) where: Base-Base interactions energy: -366.086 where: short stacking energy: -188.392 Base-Backbone interact. energy: -0.440 local terms energy: -231.227199 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -513.510629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.510629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.510629 (E_RNA) where: Base-Base interactions energy: -268.686 where: short stacking energy: -143.249 Base-Backbone interact. energy: 0.197 local terms energy: -209.021444 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -398.997429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.997429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.997429 (E_RNA) where: Base-Base interactions energy: -190.923 where: short stacking energy: -106.680 Base-Backbone interact. energy: 0.771 local terms energy: -172.845964 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -368.765895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.765895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.765895 (E_RNA) where: Base-Base interactions energy: -168.571 where: short stacking energy: -85.387 Base-Backbone interact. energy: 0.257 local terms energy: -164.451808 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: 0.366 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -258.827959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.827959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.827959 (E_RNA) where: Base-Base interactions energy: -108.980 where: short stacking energy: -61.046 Base-Backbone interact. energy: -0.589 local terms energy: -149.258988 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: 0.652 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -919.589785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.589785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.389785 (E_RNA) where: Base-Base interactions energy: -584.542 where: short stacking energy: -301.208 Base-Backbone interact. energy: -0.200 local terms energy: -300.647813 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -85.429 Dist. restrs. and SS energy: -34.200 (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: 47 Temperature: 0.950000 Total energy: -892.169186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.169186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.169186 (E_RNA) where: Base-Base interactions energy: -572.353 where: short stacking energy: -290.125 Base-Backbone interact. energy: 0.400 local terms energy: -284.216360 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -90.181 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -811.496524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.496524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.496524 (E_RNA) where: Base-Base interactions energy: -508.509 where: short stacking energy: -245.528 Base-Backbone interact. energy: -1.632 local terms energy: -265.355353 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -816.653577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.653577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.253577 (E_RNA) where: Base-Base interactions energy: -501.125 where: short stacking energy: -263.702 Base-Backbone interact. energy: 0.597 local terms energy: -283.725217 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -75.611 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -704.553229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.553229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.553229 (E_RNA) where: Base-Base interactions energy: -453.883 where: short stacking energy: -211.055 Base-Backbone interact. energy: -2.149 local terms energy: -248.521141 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -60.244 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -590.431302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.431302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.231302 (E_RNA) where: Base-Base interactions energy: -343.554 where: short stacking energy: -169.834 Base-Backbone interact. energy: -2.260 local terms energy: -210.417815 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -549.304977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.304977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.904977 (E_RNA) where: Base-Base interactions energy: -311.899 where: short stacking energy: -147.578 Base-Backbone interact. energy: -1.790 local terms energy: -203.216666 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -404.543561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.543561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.143561 (E_RNA) where: Base-Base interactions energy: -195.776 where: short stacking energy: -125.247 Base-Backbone interact. energy: -1.112 local terms energy: -175.254701 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -376.345907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.345907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.145907 (E_RNA) where: Base-Base interactions energy: -166.506 where: short stacking energy: -89.003 Base-Backbone interact. energy: 1.555 local terms energy: -177.194881 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -279.685096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.685096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.685096 (E_RNA) where: Base-Base interactions energy: -127.652 where: short stacking energy: -74.781 Base-Backbone interact. energy: 1.340 local terms energy: -153.372879 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: 1.274 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -895.191373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.191373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.191373 (E_RNA) where: Base-Base interactions energy: -557.193 where: short stacking energy: -287.815 Base-Backbone interact. energy: -1.267 local terms energy: -300.731726 where: bonds (distance) C4'-P energy: -58.054 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -87.611 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -891.841704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.841704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.641704 (E_RNA) where: Base-Base interactions energy: -562.320 where: short stacking energy: -289.279 Base-Backbone interact. energy: -0.712 local terms energy: -294.609554 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -83.561 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -850.820434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.820434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.820434 (E_RNA) where: Base-Base interactions energy: -537.208 where: short stacking energy: -272.241 Base-Backbone interact. energy: 0.157 local terms energy: -277.769334 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -83.238 Dist. restrs. and SS energy: -36.000 (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: 48 Temperature: 1.050000 Total energy: -800.766331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.766331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.566331 (E_RNA) where: Base-Base interactions energy: -477.275 where: short stacking energy: -232.961 Base-Backbone interact. energy: -0.725 local terms energy: -288.565963 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -743.631451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.631451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.631451 (E_RNA) where: Base-Base interactions energy: -475.064 where: short stacking energy: -228.107 Base-Backbone interact. energy: -0.741 local terms energy: -267.826325 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -72.289 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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -588.168892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.168892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168892 (E_RNA) where: Base-Base interactions energy: -333.950 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.911 local terms energy: -217.308040 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -556.348297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.348297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.148297 (E_RNA) where: Base-Base interactions energy: -315.893 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.988 local terms energy: -205.267146 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -408.839224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.839224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.439224 (E_RNA) where: Base-Base interactions energy: -180.952 where: short stacking energy: -113.683 Base-Backbone interact. energy: 1.000 local terms energy: -196.487706 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -376.459711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.459711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.459711 (E_RNA) where: Base-Base interactions energy: -167.458 where: short stacking energy: -105.838 Base-Backbone interact. energy: 1.628 local terms energy: -174.628970 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: 3.833 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -230.543287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.543287 (E_RNA) where: Base-Base interactions energy: -90.878 where: short stacking energy: -76.957 Base-Backbone interact. energy: -0.584 local terms energy: -139.081556 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: 5.489 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: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -892.185221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.185221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.185221 (E_RNA) where: Base-Base interactions energy: -567.234 where: short stacking energy: -283.114 Base-Backbone interact. energy: -0.135 local terms energy: -288.816787 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -45.587 tors. eta vs tors. theta energy: -82.996 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -893.433687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.433687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.433687 (E_RNA) where: Base-Base interactions energy: -561.705 where: short stacking energy: -289.006 Base-Backbone interact. energy: -0.237 local terms energy: -295.491104 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -84.055 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -846.240043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.240043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.240043 (E_RNA) where: Base-Base interactions energy: -527.508 where: short stacking energy: -261.716 Base-Backbone interact. energy: 0.818 local terms energy: -283.550106 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -83.209 Dist. restrs. and SS energy: -36.000 (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: 49 Temperature: 1.050000 Total energy: -801.160898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.160898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.760898 (E_RNA) where: Base-Base interactions energy: -498.847 where: short stacking energy: -236.881 Base-Backbone interact. energy: -0.904 local terms energy: -269.010130 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -71.056 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -744.027275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.027275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.027275 (E_RNA) where: Base-Base interactions energy: -499.386 where: short stacking energy: -241.602 Base-Backbone interact. energy: 0.183 local terms energy: -244.824375 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -71.832 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: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -579.107090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.107090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.707090 (E_RNA) where: Base-Base interactions energy: -346.365 where: short stacking energy: -152.997 Base-Backbone interact. energy: 0.363 local terms energy: -200.705381 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -550.982157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.982157 (E_RNA) where: Base-Base interactions energy: -309.430 where: short stacking energy: -145.557 Base-Backbone interact. energy: -2.132 local terms energy: -203.420150 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -400.764530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.764530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.564530 (E_RNA) where: Base-Base interactions energy: -182.431 where: short stacking energy: -112.821 Base-Backbone interact. energy: 2.367 local terms energy: -186.500372 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -414.127306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.127306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.927306 (E_RNA) where: Base-Base interactions energy: -192.860 where: short stacking energy: -100.369 Base-Backbone interact. energy: 0.961 local terms energy: -188.028080 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -223.324755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.324755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.524755 (E_RNA) where: Base-Base interactions energy: -94.583 where: short stacking energy: -52.164 Base-Backbone interact. energy: -0.455 local terms energy: -126.486736 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: 14.523 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -895.859314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.859314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.859314 (E_RNA) where: Base-Base interactions energy: -562.042 where: short stacking energy: -275.800 Base-Backbone interact. energy: 0.174 local terms energy: -297.990643 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -83.492 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -884.861215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.861215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.861215 (E_RNA) where: Base-Base interactions energy: -566.520 where: short stacking energy: -273.435 Base-Backbone interact. energy: -1.039 local terms energy: -281.302768 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -83.987 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -845.210841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.210841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.210841 (E_RNA) where: Base-Base interactions energy: -509.715 where: short stacking energy: -252.834 Base-Backbone interact. energy: -0.219 local terms energy: -299.276956 where: bonds (distance) C4'-P energy: -61.966 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -63.558 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -80.374 Dist. restrs. and SS energy: -36.000 (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: 50 Temperature: 1.050000 Total energy: -781.007109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.007109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.007109 (E_RNA) where: Base-Base interactions energy: -486.409 where: short stacking energy: -222.179 Base-Backbone interact. energy: -0.893 local terms energy: -257.704770 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -751.747697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.747697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.747697 (E_RNA) where: Base-Base interactions energy: -499.705 where: short stacking energy: -241.046 Base-Backbone interact. energy: -1.034 local terms energy: -251.008093 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -64.611 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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -580.133488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.133488 (E_RNA) where: Base-Base interactions energy: -327.237 where: short stacking energy: -165.256 Base-Backbone interact. energy: 0.725 local terms energy: -217.620658 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -522.624083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.624083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624083 (E_RNA) where: Base-Base interactions energy: -290.839 where: short stacking energy: -138.314 Base-Backbone interact. energy: -1.662 local terms energy: -194.123163 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -404.611819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.611819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.611819 (E_RNA) where: Base-Base interactions energy: -190.223 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.711 local terms energy: -177.677943 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -362.580411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.580411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.380411 (E_RNA) where: Base-Base interactions energy: -175.497 where: short stacking energy: -91.839 Base-Backbone interact. energy: -1.105 local terms energy: -151.777902 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -224.442230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.442230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.442230 (E_RNA) where: Base-Base interactions energy: -70.714 where: short stacking energy: -60.244 Base-Backbone interact. energy: -0.404 local terms energy: -153.324853 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: 3.436 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: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -887.688645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.688645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.288645 (E_RNA) where: Base-Base interactions energy: -549.726 where: short stacking energy: -290.108 Base-Backbone interact. energy: -0.216 local terms energy: -305.346898 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -87.893 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -869.066476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.066476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.066476 (E_RNA) where: Base-Base interactions energy: -540.340 where: short stacking energy: -283.133 Base-Backbone interact. energy: -0.260 local terms energy: -292.466666 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -85.108 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -842.859427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.859427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.859427 (E_RNA) where: Base-Base interactions energy: -519.961 where: short stacking energy: -256.645 Base-Backbone interact. energy: -0.167 local terms energy: -286.731700 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -76.052 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -778.320208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.320208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.320208 (E_RNA) where: Base-Base interactions energy: -517.692 where: short stacking energy: -254.699 Base-Backbone interact. energy: -0.272 local terms energy: -260.356317 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -69.780 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -766.906959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.906959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.706959 (E_RNA) where: Base-Base interactions energy: -474.890 where: short stacking energy: -220.610 Base-Backbone interact. energy: 0.976 local terms energy: -258.793366 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -71.135 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -663.222763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.222763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.222763 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -179.337 Base-Backbone interact. energy: -0.526 local terms energy: -235.232782 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -513.677352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.677352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.277352 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -148.903 Base-Backbone interact. energy: -1.181 local terms energy: -217.284254 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -406.037317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.037317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.037317 (E_RNA) where: Base-Base interactions energy: -190.822 where: short stacking energy: -110.338 Base-Backbone interact. energy: -0.508 local terms energy: -178.706943 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -391.685656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.685656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.685656 (E_RNA) where: Base-Base interactions energy: -194.259 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.027 local terms energy: -161.400079 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -222.951789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.951789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.951789 (E_RNA) where: Base-Base interactions energy: -80.761 where: short stacking energy: -69.838 Base-Backbone interact. energy: -0.391 local terms energy: -141.799514 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: 6.902 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -893.786655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.786655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.786655 (E_RNA) where: Base-Base interactions energy: -550.114 where: short stacking energy: -298.138 Base-Backbone interact. energy: -0.164 local terms energy: -307.508681 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -93.933 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -884.203040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.203040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.203040 (E_RNA) where: Base-Base interactions energy: -553.197 where: short stacking energy: -276.738 Base-Backbone interact. energy: 0.423 local terms energy: -295.429159 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -82.004 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -850.860923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.860923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.860923 (E_RNA) where: Base-Base interactions energy: -535.651 where: short stacking energy: -263.345 Base-Backbone interact. energy: 0.258 local terms energy: -279.468391 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -764.925270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.925270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.925270 (E_RNA) where: Base-Base interactions energy: -511.341 where: short stacking energy: -234.789 Base-Backbone interact. energy: 0.450 local terms energy: -254.035186 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -65.530 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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -762.553080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.553080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.153080 (E_RNA) where: Base-Base interactions energy: -480.920 where: short stacking energy: -221.447 Base-Backbone interact. energy: -0.563 local terms energy: -248.669940 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -647.812089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.812089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.812089 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -192.471 Base-Backbone interact. energy: 0.608 local terms energy: -225.439001 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: -36.000 (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: 52 Temperature: 1.200000 Total energy: -435.703901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.703901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.303901 (E_RNA) where: Base-Base interactions energy: -209.438 where: short stacking energy: -132.410 Base-Backbone interact. energy: -0.107 local terms energy: -193.758853 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -497.714591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.714591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514591 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -134.632 Base-Backbone interact. energy: -0.903 local terms energy: -189.036879 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -363.821866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.821866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.421866 (E_RNA) where: Base-Base interactions energy: -172.852 where: short stacking energy: -105.461 Base-Backbone interact. energy: 6.829 local terms energy: -165.399077 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -255.678056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.678056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.678056 (E_RNA) where: Base-Base interactions energy: -95.021 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.050 local terms energy: -160.606460 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -3.995 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -890.516547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.516547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.316547 (E_RNA) where: Base-Base interactions energy: -558.982 where: short stacking energy: -278.947 Base-Backbone interact. energy: -0.091 local terms energy: -297.243247 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -91.612 Dist. restrs. and SS energy: -34.200 (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: 53 Temperature: 0.950000 Total energy: -889.956643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.956643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.956643 (E_RNA) where: Base-Base interactions energy: -556.023 where: short stacking energy: -280.795 Base-Backbone interact. energy: -0.175 local terms energy: -297.757693 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -856.900013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.900013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.700013 (E_RNA) where: Base-Base interactions energy: -529.603 where: short stacking energy: -270.258 Base-Backbone interact. energy: 0.304 local terms energy: -293.401349 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -82.937 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -775.736149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.736149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.736149 (E_RNA) where: Base-Base interactions energy: -525.000 where: short stacking energy: -244.858 Base-Backbone interact. energy: -0.458 local terms energy: -250.277733 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -64.594 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: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -726.197572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.197572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.197572 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -220.911 Base-Backbone interact. energy: 0.053 local terms energy: -251.814848 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -573.313618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.113618 (E_RNA) where: Base-Base interactions energy: -314.548 where: short stacking energy: -141.853 Base-Backbone interact. energy: 0.247 local terms energy: -224.813113 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. 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: -431.995253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.995253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.995253 (E_RNA) where: Base-Base interactions energy: -205.739 where: short stacking energy: -111.134 Base-Backbone interact. energy: 0.343 local terms energy: -190.598682 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -488.916536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.916536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.916536 (E_RNA) where: Base-Base interactions energy: -247.125 where: short stacking energy: -108.318 Base-Backbone interact. energy: -1.705 local terms energy: -204.086669 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -390.814932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.814932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.414932 (E_RNA) where: Base-Base interactions energy: -190.777 where: short stacking energy: -103.537 Base-Backbone interact. energy: -0.502 local terms energy: -167.135477 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -244.352845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.352845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.352845 (E_RNA) where: Base-Base interactions energy: -102.683 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.571 local terms energy: -141.098433 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: 7.760 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -899.090059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.090059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.090059 (E_RNA) where: Base-Base interactions energy: -560.703 where: short stacking energy: -277.848 Base-Backbone interact. energy: -0.410 local terms energy: -301.977243 where: bonds (distance) C4'-P energy: -60.111 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -78.369 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -897.761268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.761268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.761268 (E_RNA) where: Base-Base interactions energy: -558.000 where: short stacking energy: -262.225 Base-Backbone interact. energy: -0.426 local terms energy: -303.334425 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -84.869 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -842.607899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.607899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.607899 (E_RNA) where: Base-Base interactions energy: -525.873 where: short stacking energy: -253.444 Base-Backbone interact. energy: -0.015 local terms energy: -280.719947 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -81.254 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -789.578631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.578631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.578631 (E_RNA) where: Base-Base interactions energy: -519.243 where: short stacking energy: -257.187 Base-Backbone interact. energy: 0.435 local terms energy: -270.771063 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -82.117 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -759.915828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.915828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.715828 (E_RNA) where: Base-Base interactions energy: -469.431 where: short stacking energy: -216.513 Base-Backbone interact. energy: -0.739 local terms energy: -255.545485 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -562.382620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.182620 (E_RNA) where: Base-Base interactions energy: -296.632 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.736 local terms energy: -230.814846 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. 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: -533.649363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.649363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.649363 (E_RNA) where: Base-Base interactions energy: -287.317 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.590 local terms energy: -209.742100 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -412.075955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.075955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.075955 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -126.085 Base-Backbone interact. energy: -1.178 local terms energy: -186.435544 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -371.484265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.484265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.284265 (E_RNA) where: Base-Base interactions energy: -160.947 where: short stacking energy: -94.990 Base-Backbone interact. energy: -0.120 local terms energy: -176.216863 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -319.830452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.830452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.230452 (E_RNA) where: Base-Base interactions energy: -139.702 where: short stacking energy: -102.432 Base-Backbone interact. energy: 1.714 local terms energy: -160.242269 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -898.684399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.684399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.684399 (E_RNA) where: Base-Base interactions energy: -553.852 where: short stacking energy: -273.271 Base-Backbone interact. energy: -0.167 local terms energy: -308.666120 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -68.891 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -88.413 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -871.180467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.180467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.180467 (E_RNA) where: Base-Base interactions energy: -542.651 where: short stacking energy: -273.191 Base-Backbone interact. energy: -0.745 local terms energy: -291.784592 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -82.370 Dist. restrs. and SS energy: -36.000 (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: 55 Temperature: 1.000000 Total energy: -869.760052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.760052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.560052 (E_RNA) where: Base-Base interactions energy: -531.620 where: short stacking energy: -257.914 Base-Backbone interact. energy: -1.231 local terms energy: -302.708939 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -74.700 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -787.034292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.034292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.034292 (E_RNA) where: Base-Base interactions energy: -499.388 where: short stacking energy: -233.711 Base-Backbone interact. energy: -0.769 local terms energy: -286.877250 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -66.504 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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -722.915886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.915886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.715886 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -217.169 Base-Backbone interact. energy: -0.464 local terms energy: -243.891031 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -590.580538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.580538 (E_RNA) where: Base-Base interactions energy: -349.986 where: short stacking energy: -186.976 Base-Backbone interact. energy: -0.409 local terms energy: -204.185594 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -486.013805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.013805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.013805 (E_RNA) where: Base-Base interactions energy: -242.638 where: short stacking energy: -135.347 Base-Backbone interact. energy: -1.047 local terms energy: -206.329157 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -397.262703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.262703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.262703 (E_RNA) where: Base-Base interactions energy: -179.789 where: short stacking energy: -96.213 Base-Backbone interact. energy: -1.024 local terms energy: -180.449095 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -407.441304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.441304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.441304 (E_RNA) where: Base-Base interactions energy: -195.660 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.234 local terms energy: -175.547348 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -320.856984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.856984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.256984 (E_RNA) where: Base-Base interactions energy: -140.299 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.810 local terms energy: -158.148673 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -884.050668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.050668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.050668 (E_RNA) where: Base-Base interactions energy: -561.915 where: short stacking energy: -278.849 Base-Backbone interact. energy: -0.603 local terms energy: -285.532819 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -80.391 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -877.111119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.111119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.111119 (E_RNA) where: Base-Base interactions energy: -555.674 where: short stacking energy: -278.337 Base-Backbone interact. energy: -0.248 local terms energy: -285.189505 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -85.151 Dist. restrs. and SS energy: -36.000 (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: 56 Temperature: 1.000000 Total energy: -867.084064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.084064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.084064 (E_RNA) where: Base-Base interactions energy: -566.132 where: short stacking energy: -253.317 Base-Backbone interact. energy: -0.495 local terms energy: -264.457570 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -808.650381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.650381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.650381 (E_RNA) where: Base-Base interactions energy: -550.610 where: short stacking energy: -258.538 Base-Backbone interact. energy: 0.399 local terms energy: -258.439504 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -80.319 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -736.934729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.934729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.734729 (E_RNA) where: Base-Base interactions energy: -470.199 where: short stacking energy: -221.163 Base-Backbone interact. energy: -1.014 local terms energy: -231.521417 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -598.307932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.307932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.307932 (E_RNA) where: Base-Base interactions energy: -339.373 where: short stacking energy: -171.863 Base-Backbone interact. energy: 0.845 local terms energy: -223.779968 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -489.298401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.298401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.098401 (E_RNA) where: Base-Base interactions energy: -243.153 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.646 local terms energy: -211.300096 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -412.901964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.901964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.701964 (E_RNA) where: Base-Base interactions energy: -203.325 where: short stacking energy: -107.955 Base-Backbone interact. energy: 0.557 local terms energy: -175.934045 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -382.686468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.686468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.686468 (E_RNA) where: Base-Base interactions energy: -178.527 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.131 local terms energy: -168.028410 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -297.205843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.205843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.405843 (E_RNA) where: Base-Base interactions energy: -114.792 where: short stacking energy: -80.911 Base-Backbone interact. energy: 0.600 local terms energy: -163.213374 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -891.911380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.911380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.911380 (E_RNA) where: Base-Base interactions energy: -566.386 where: short stacking energy: -290.241 Base-Backbone interact. energy: -0.111 local terms energy: -289.415032 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -893.059835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.059835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.059835 (E_RNA) where: Base-Base interactions energy: -571.127 where: short stacking energy: -277.867 Base-Backbone interact. energy: -0.113 local terms energy: -285.819590 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -85.648 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -851.900666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.900666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.500666 (E_RNA) where: Base-Base interactions energy: -548.984 where: short stacking energy: -270.595 Base-Backbone interact. energy: -0.627 local terms energy: -269.889686 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -77.528 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -811.730765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.730765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.730765 (E_RNA) where: Base-Base interactions energy: -529.317 where: short stacking energy: -254.010 Base-Backbone interact. energy: -0.651 local terms energy: -281.762990 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -78.205 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -749.160113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.160113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.160113 (E_RNA) where: Base-Base interactions energy: -467.450 where: short stacking energy: -220.336 Base-Backbone interact. energy: -0.932 local terms energy: -244.778129 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -583.989922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.589922 (E_RNA) where: Base-Base interactions energy: -323.947 where: short stacking energy: -163.701 Base-Backbone interact. energy: 0.751 local terms energy: -228.394288 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. 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: -481.003353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.003353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.003353 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.659 local terms energy: -195.684373 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -431.513179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.513179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.513179 (E_RNA) where: Base-Base interactions energy: -216.467 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.761 local terms energy: -178.285649 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -375.610024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.610024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.610024 (E_RNA) where: Base-Base interactions energy: -178.056 where: short stacking energy: -96.002 Base-Backbone interact. energy: 2.729 local terms energy: -164.283277 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -297.298461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.298461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.698461 (E_RNA) where: Base-Base interactions energy: -127.789 where: short stacking energy: -71.095 Base-Backbone interact. energy: -1.388 local terms energy: -146.521705 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -877.901528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.901528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.901528 (E_RNA) where: Base-Base interactions energy: -539.853 where: short stacking energy: -268.969 Base-Backbone interact. energy: 0.997 local terms energy: -303.045739 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -61.597 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -83.110 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -895.282557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.282557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.282557 (E_RNA) where: Base-Base interactions energy: -564.458 where: short stacking energy: -276.367 Base-Backbone interact. energy: -0.212 local terms energy: -294.612656 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -83.121 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -816.501894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.501894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.501894 (E_RNA) where: Base-Base interactions energy: -550.478 where: short stacking energy: -262.541 Base-Backbone interact. energy: -0.900 local terms energy: -265.123887 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -76.051 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: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -858.487625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.487625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.287625 (E_RNA) where: Base-Base interactions energy: -559.046 where: short stacking energy: -267.755 Base-Backbone interact. energy: -1.935 local terms energy: -263.306305 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -83.231 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -717.793852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.793852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.793852 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -215.880 Base-Backbone interact. energy: 0.174 local terms energy: -240.551657 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -610.886182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.886182 (E_RNA) where: Base-Base interactions energy: -331.780 where: short stacking energy: -189.524 Base-Backbone interact. energy: -0.769 local terms energy: -242.337054 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -479.318662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.318662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.318662 (E_RNA) where: Base-Base interactions energy: -252.900 where: short stacking energy: -160.447 Base-Backbone interact. energy: 0.274 local terms energy: -190.692198 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -407.209026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.209026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.009026 (E_RNA) where: Base-Base interactions energy: -187.615 where: short stacking energy: -103.725 Base-Backbone interact. energy: -1.273 local terms energy: -184.121014 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -383.907038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.907038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.907038 (E_RNA) where: Base-Base interactions energy: -169.266 where: short stacking energy: -101.116 Base-Backbone interact. energy: 2.884 local terms energy: -181.524814 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -335.926835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.926835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.326835 (E_RNA) where: Base-Base interactions energy: -136.839 where: short stacking energy: -86.060 Base-Backbone interact. energy: 0.105 local terms energy: -177.592388 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -890.520730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.520730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.520730 (E_RNA) where: Base-Base interactions energy: -560.635 where: short stacking energy: -287.622 Base-Backbone interact. energy: -0.220 local terms energy: -293.665691 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -81.906 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -925.301279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.301279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.301279 (E_RNA) where: Base-Base interactions energy: -597.361 where: short stacking energy: -273.902 Base-Backbone interact. energy: 1.094 local terms energy: -293.034246 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -84.899 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -826.311347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.311347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.311347 (E_RNA) where: Base-Base interactions energy: -534.351 where: short stacking energy: -277.431 Base-Backbone interact. energy: 0.223 local terms energy: -292.184070 where: bonds (distance) C4'-P energy: -56.205 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -80.183 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -886.828494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.828494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.828494 (E_RNA) where: Base-Base interactions energy: -557.196 where: short stacking energy: -278.901 Base-Backbone interact. energy: 0.013 local terms energy: -293.645903 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -85.789 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -753.900340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.900340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.700340 (E_RNA) where: Base-Base interactions energy: -465.590 where: short stacking energy: -233.102 Base-Backbone interact. energy: -1.373 local terms energy: -252.737675 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -68.527 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -643.593913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.593913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593913 (E_RNA) where: Base-Base interactions energy: -386.261 where: short stacking energy: -193.780 Base-Backbone interact. energy: -0.765 local terms energy: -220.567713 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -490.464668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.464668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.464668 (E_RNA) where: Base-Base interactions energy: -249.261 where: short stacking energy: -147.529 Base-Backbone interact. energy: 0.507 local terms energy: -205.710924 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -400.962882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.962882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.362882 (E_RNA) where: Base-Base interactions energy: -173.911 where: short stacking energy: -107.668 Base-Backbone interact. energy: 3.294 local terms energy: -199.746720 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -364.275912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.275912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.275912 (E_RNA) where: Base-Base interactions energy: -169.872 where: short stacking energy: -93.997 Base-Backbone interact. energy: -1.415 local terms energy: -156.988633 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -336.669015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.669015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.069015 (E_RNA) where: Base-Base interactions energy: -156.672 where: short stacking energy: -96.753 Base-Backbone interact. energy: 0.738 local terms energy: -159.135469 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -903.377543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.377543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.377543 (E_RNA) where: Base-Base interactions energy: -568.530 where: short stacking energy: -278.763 Base-Backbone interact. energy: -0.191 local terms energy: -298.656588 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -86.649 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -888.809389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.809389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.809389 (E_RNA) where: Base-Base interactions energy: -575.262 where: short stacking energy: -293.051 Base-Backbone interact. energy: -1.085 local terms energy: -276.462143 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -79.268 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -883.825253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.825253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.825253 (E_RNA) where: Base-Base interactions energy: -558.327 where: short stacking energy: -285.211 Base-Backbone interact. energy: -0.232 local terms energy: -289.265696 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -91.954 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -781.844491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.844491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.844491 (E_RNA) where: Base-Base interactions energy: -528.438 where: short stacking energy: -267.720 Base-Backbone interact. energy: -1.210 local terms energy: -252.196957 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -71.490 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -735.957379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.957379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.757379 (E_RNA) where: Base-Base interactions energy: -452.360 where: short stacking energy: -211.227 Base-Backbone interact. energy: -0.245 local terms energy: -249.152740 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -652.877613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.877613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.877613 (E_RNA) where: Base-Base interactions energy: -372.130 where: short stacking energy: -169.527 Base-Backbone interact. energy: -1.368 local terms energy: -243.379634 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -481.923778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.923778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.923778 (E_RNA) where: Base-Base interactions energy: -266.451 where: short stacking energy: -133.618 Base-Backbone interact. energy: -1.134 local terms energy: -178.338029 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -435.038728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.038728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.038728 (E_RNA) where: Base-Base interactions energy: -233.856 where: short stacking energy: -115.523 Base-Backbone interact. energy: -1.453 local terms energy: -163.730208 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -397.573078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.573078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.373078 (E_RNA) where: Base-Base interactions energy: -196.958 where: short stacking energy: -103.922 Base-Backbone interact. energy: -0.820 local terms energy: -165.595354 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -285.761959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.761959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.161959 (E_RNA) where: Base-Base interactions energy: -122.606 where: short stacking energy: -85.296 Base-Backbone interact. energy: -1.605 local terms energy: -139.951121 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -929.894844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.894844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.894844 (E_RNA) where: Base-Base interactions energy: -587.953 where: short stacking energy: -301.111 Base-Backbone interact. energy: -0.489 local terms energy: -305.452695 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -90.096 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -922.616073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.616073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.416073 (E_RNA) where: Base-Base interactions energy: -588.008 where: short stacking energy: -298.594 Base-Backbone interact. energy: -1.327 local terms energy: -299.080864 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -58.477 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -90.444 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -889.901180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.901180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.901180 (E_RNA) where: Base-Base interactions energy: -560.713 where: short stacking energy: -286.165 Base-Backbone interact. energy: -0.327 local terms energy: -292.861834 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -61.187 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -83.550 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -772.594130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.594130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.594130 (E_RNA) where: Base-Base interactions energy: -522.141 where: short stacking energy: -250.966 Base-Backbone interact. energy: 0.409 local terms energy: -250.862779 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -72.243 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -719.470357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.470357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.470357 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -213.912 Base-Backbone interact. energy: -2.539 local terms energy: -234.900902 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -695.290116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.290116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.090116 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -205.938 Base-Backbone interact. energy: -0.076 local terms energy: -235.898342 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -448.218135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.218135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.218135 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -121.051 Base-Backbone interact. energy: 3.376 local terms energy: -172.419458 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -411.640692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.640692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.640692 (E_RNA) where: Base-Base interactions energy: -195.740 where: short stacking energy: -91.438 Base-Backbone interact. energy: -0.701 local terms energy: -179.199303 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -392.406406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.406406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.406406 (E_RNA) where: Base-Base interactions energy: -181.979 where: short stacking energy: -89.871 Base-Backbone interact. energy: -1.096 local terms energy: -173.331032 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -342.202706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.202706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.202706 (E_RNA) where: Base-Base interactions energy: -125.717 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.883 local terms energy: -179.603104 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -915.729396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.729396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.529396 (E_RNA) where: Base-Base interactions energy: -572.095 where: short stacking energy: -288.364 Base-Backbone interact. energy: 1.615 local terms energy: -311.049795 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -89.097 Dist. restrs. and SS energy: -34.200 (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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -913.645477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.645477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.645477 (E_RNA) where: Base-Base interactions energy: -581.859 where: short stacking energy: -286.687 Base-Backbone interact. energy: -0.197 local terms energy: -295.589266 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -91.343 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -848.066220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.066220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.066220 (E_RNA) where: Base-Base interactions energy: -528.662 where: short stacking energy: -264.335 Base-Backbone interact. energy: -1.245 local terms energy: -282.159189 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -783.790609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.790609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.790609 (E_RNA) where: Base-Base interactions energy: -534.311 where: short stacking energy: -249.941 Base-Backbone interact. energy: 1.270 local terms energy: -250.749939 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -73.570 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -737.461727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.461727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.261727 (E_RNA) where: Base-Base interactions energy: -446.533 where: short stacking energy: -210.369 Base-Backbone interact. energy: 1.266 local terms energy: -257.994732 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -626.509842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.509842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509842 (E_RNA) where: Base-Base interactions energy: -387.080 where: short stacking energy: -183.200 Base-Backbone interact. energy: 0.114 local terms energy: -203.543853 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -446.264840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.264840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.064840 (E_RNA) where: Base-Base interactions energy: -224.814 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.393 local terms energy: -186.857848 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -406.133522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.133522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.133522 (E_RNA) where: Base-Base interactions energy: -194.181 where: short stacking energy: -126.581 Base-Backbone interact. energy: 2.654 local terms energy: -178.605982 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -392.412664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.412664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.212664 (E_RNA) where: Base-Base interactions energy: -182.926 where: short stacking energy: -93.782 Base-Backbone interact. energy: 0.318 local terms energy: -175.604782 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -365.710590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.710590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.710590 (E_RNA) where: Base-Base interactions energy: -179.251 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.879 local terms energy: -149.580299 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -907.801886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.801886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.801886 (E_RNA) where: Base-Base interactions energy: -569.205 where: short stacking energy: -288.758 Base-Backbone interact. energy: 5.400 local terms energy: -307.997120 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -87.843 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -898.845914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.845914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.845914 (E_RNA) where: Base-Base interactions energy: -570.848 where: short stacking energy: -282.404 Base-Backbone interact. energy: -1.213 local terms energy: -290.785280 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -87.015 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -875.287281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.287281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.087281 (E_RNA) where: Base-Base interactions energy: -562.970 where: short stacking energy: -268.990 Base-Backbone interact. energy: -0.228 local terms energy: -277.888919 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -84.344 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -798.322014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.322014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.322014 (E_RNA) where: Base-Base interactions energy: -521.316 where: short stacking energy: -256.071 Base-Backbone interact. energy: -0.266 local terms energy: -276.740490 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -76.076 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -745.869799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.869799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.869799 (E_RNA) where: Base-Base interactions energy: -456.208 where: short stacking energy: -222.469 Base-Backbone interact. energy: -0.503 local terms energy: -253.158784 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -641.637017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.637017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.637017 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -192.631 Base-Backbone interact. energy: 1.701 local terms energy: -227.190324 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -440.173951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.173951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.173951 (E_RNA) where: Base-Base interactions energy: -200.167 where: short stacking energy: -132.960 Base-Backbone interact. energy: -1.063 local terms energy: -202.944578 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -432.319419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.319419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.319419 (E_RNA) where: Base-Base interactions energy: -194.392 where: short stacking energy: -126.353 Base-Backbone interact. energy: 0.279 local terms energy: -202.206796 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -415.872702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.872702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.272702 (E_RNA) where: Base-Base interactions energy: -191.150 where: short stacking energy: -90.223 Base-Backbone interact. energy: 0.625 local terms energy: -194.746915 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -360.473182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.473182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.273182 (E_RNA) where: Base-Base interactions energy: -161.358 where: short stacking energy: -88.439 Base-Backbone interact. energy: -1.013 local terms energy: -163.902327 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -932.199256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.199256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.199256 (E_RNA) where: Base-Base interactions energy: -587.143 where: short stacking energy: -293.493 Base-Backbone interact. energy: -0.096 local terms energy: -308.960304 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -92.134 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -891.881796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.881796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.881796 (E_RNA) where: Base-Base interactions energy: -553.002 where: short stacking energy: -265.504 Base-Backbone interact. energy: -0.278 local terms energy: -302.601513 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -62.677 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -90.056 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -856.403605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.403605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.403605 (E_RNA) where: Base-Base interactions energy: -539.245 where: short stacking energy: -253.772 Base-Backbone interact. energy: -0.181 local terms energy: -280.977729 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -83.514 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -824.412786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.412786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.412786 (E_RNA) where: Base-Base interactions energy: -539.537 where: short stacking energy: -259.580 Base-Backbone interact. energy: -0.113 local terms energy: -284.762844 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -80.071 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -732.426294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.426294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.426294 (E_RNA) where: Base-Base interactions energy: -458.919 where: short stacking energy: -209.871 Base-Backbone interact. energy: -0.085 local terms energy: -237.421798 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -675.199999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.199999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.199999 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -216.240 Base-Backbone interact. energy: -0.487 local terms energy: -229.543204 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -476.292182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.292182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.092182 (E_RNA) where: Base-Base interactions energy: -243.212 where: short stacking energy: -132.832 Base-Backbone interact. energy: -0.212 local terms energy: -198.667560 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -446.661250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.661250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.661250 (E_RNA) where: Base-Base interactions energy: -225.689 where: short stacking energy: -136.521 Base-Backbone interact. energy: 1.529 local terms energy: -186.501032 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -407.620009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.620009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.420009 (E_RNA) where: Base-Base interactions energy: -180.965 where: short stacking energy: -109.466 Base-Backbone interact. energy: -0.239 local terms energy: -192.216395 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -376.020062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.020062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.820062 (E_RNA) where: Base-Base interactions energy: -166.184 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.932 local terms energy: -174.703968 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -928.408043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.408043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.408043 (E_RNA) where: Base-Base interactions energy: -592.387 where: short stacking energy: -288.655 Base-Backbone interact. energy: -0.295 local terms energy: -299.725698 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -89.738 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -884.712086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.712086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.712086 (E_RNA) where: Base-Base interactions energy: -562.261 where: short stacking energy: -277.788 Base-Backbone interact. energy: -0.313 local terms energy: -286.137938 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -79.438 Dist. restrs. and SS energy: -36.000 (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: 65 Temperature: 1.000000 Total energy: -877.081970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.081970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.081970 (E_RNA) where: Base-Base interactions energy: -558.857 where: short stacking energy: -273.404 Base-Backbone interact. energy: -0.601 local terms energy: -281.623577 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -62.873 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -79.641 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -812.884613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.884613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.884613 (E_RNA) where: Base-Base interactions energy: -524.080 where: short stacking energy: -253.702 Base-Backbone interact. energy: 0.005 local terms energy: -288.808952 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -78.970 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -756.185626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.185626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.185626 (E_RNA) where: Base-Base interactions energy: -458.488 where: short stacking energy: -220.563 Base-Backbone interact. energy: -2.686 local terms energy: -259.012564 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -671.070189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.070189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.870189 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -184.391 Base-Backbone interact. energy: 0.655 local terms energy: -234.301139 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -496.766586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.766586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.366586 (E_RNA) where: Base-Base interactions energy: -271.694 where: short stacking energy: -142.781 Base-Backbone interact. energy: 2.212 local terms energy: -194.884300 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -443.315264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.315264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.315264 (E_RNA) where: Base-Base interactions energy: -227.613 where: short stacking energy: -112.194 Base-Backbone interact. energy: -1.125 local terms energy: -178.577367 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -406.578600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.578600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.578600 (E_RNA) where: Base-Base interactions energy: -205.353 where: short stacking energy: -114.902 Base-Backbone interact. energy: -1.509 local terms energy: -163.716416 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -369.410143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.410143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.210143 (E_RNA) where: Base-Base interactions energy: -163.682 where: short stacking energy: -93.662 Base-Backbone interact. energy: 2.660 local terms energy: -174.188690 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -920.911893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.911893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.711893 (E_RNA) where: Base-Base interactions energy: -582.136 where: short stacking energy: -308.660 Base-Backbone interact. energy: -0.047 local terms energy: -304.528634 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -92.012 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -877.621378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.621378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.621378 (E_RNA) where: Base-Base interactions energy: -548.809 where: short stacking energy: -270.123 Base-Backbone interact. energy: 1.455 local terms energy: -294.267331 where: bonds (distance) C4'-P energy: -58.500 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: -36.000 (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: 66 Temperature: 1.000000 Total energy: -879.455504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.455504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.455504 (E_RNA) where: Base-Base interactions energy: -566.538 where: short stacking energy: -258.250 Base-Backbone interact. energy: -0.297 local terms energy: -276.620718 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -805.136426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.136426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.136426 (E_RNA) where: Base-Base interactions energy: -533.523 where: short stacking energy: -266.935 Base-Backbone interact. energy: -1.528 local terms energy: -270.085349 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -76.174 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -745.954880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.954880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.954880 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -209.126 Base-Backbone interact. energy: -1.393 local terms energy: -268.059019 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -720.534126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.534126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.534126 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -199.233 Base-Backbone interact. energy: -0.775 local terms energy: -252.379569 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -479.982329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.982329 (E_RNA) where: Base-Base interactions energy: -260.597 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.795 local terms energy: -182.590778 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -413.907251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.907251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.907251 (E_RNA) where: Base-Base interactions energy: -172.762 where: short stacking energy: -99.651 Base-Backbone interact. energy: 3.811 local terms energy: -208.956081 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -403.703071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.503071 (E_RNA) where: Base-Base interactions energy: -185.134 where: short stacking energy: -114.673 Base-Backbone interact. energy: 1.272 local terms energy: -185.640976 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -383.661687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.661687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.661687 (E_RNA) where: Base-Base interactions energy: -177.757 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.421 local terms energy: -169.484252 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -944.881488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.881488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.681488 (E_RNA) where: Base-Base interactions energy: -595.278 where: short stacking energy: -302.702 Base-Backbone interact. energy: -0.385 local terms energy: -315.019166 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -51.643 tors. eta vs tors. theta energy: -89.034 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -882.132040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.132040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.132040 (E_RNA) where: Base-Base interactions energy: -558.151 where: short stacking energy: -289.224 Base-Backbone interact. energy: 0.864 local terms energy: -288.845125 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -83.604 Dist. restrs. and SS energy: -36.000 (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: 67 Temperature: 1.000000 Total energy: -858.619601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.619601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.619601 (E_RNA) where: Base-Base interactions energy: -541.398 where: short stacking energy: -262.973 Base-Backbone interact. energy: -0.125 local terms energy: -281.096696 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -80.551 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -802.131506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.131506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.131506 (E_RNA) where: Base-Base interactions energy: -527.356 where: short stacking energy: -262.719 Base-Backbone interact. energy: 0.578 local terms energy: -275.353582 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -80.776 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -731.051739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.051739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.051739 (E_RNA) where: Base-Base interactions energy: -453.892 where: short stacking energy: -196.934 Base-Backbone interact. energy: -0.311 local terms energy: -240.848630 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -689.533479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.533479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.533479 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -202.127 Base-Backbone interact. energy: -1.221 local terms energy: -239.563503 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -497.062011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.062011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.862011 (E_RNA) where: Base-Base interactions energy: -269.236 where: short stacking energy: -137.965 Base-Backbone interact. energy: 0.959 local terms energy: -194.585657 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -410.771580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.771580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.771580 (E_RNA) where: Base-Base interactions energy: -199.449 where: short stacking energy: -113.334 Base-Backbone interact. energy: -0.498 local terms energy: -174.824482 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -394.411613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.411613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.211613 (E_RNA) where: Base-Base interactions energy: -187.436 where: short stacking energy: -112.314 Base-Backbone interact. energy: -1.223 local terms energy: -171.552504 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -372.286837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.286837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.286837 (E_RNA) where: Base-Base interactions energy: -172.819 where: short stacking energy: -101.249 Base-Backbone interact. energy: -0.081 local terms energy: -163.386882 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -909.311824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.311824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.311824 (E_RNA) where: Base-Base interactions energy: -581.275 where: short stacking energy: -285.242 Base-Backbone interact. energy: -0.349 local terms energy: -291.688153 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -927.209906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.209906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.209906 (E_RNA) where: Base-Base interactions energy: -576.105 where: short stacking energy: -290.965 Base-Backbone interact. energy: -0.048 local terms energy: -315.056158 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -90.008 Dist. restrs. and SS energy: -36.000 (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: 68 Temperature: 1.000000 Total energy: -842.358784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.358784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.358784 (E_RNA) where: Base-Base interactions energy: -529.947 where: short stacking energy: -250.414 Base-Backbone interact. energy: 0.106 local terms energy: -276.518120 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -799.502306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.502306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.502306 (E_RNA) where: Base-Base interactions energy: -526.114 where: short stacking energy: -265.133 Base-Backbone interact. energy: -0.319 local terms energy: -273.069280 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -75.936 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -747.356043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.356043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.156043 (E_RNA) where: Base-Base interactions energy: -468.713 where: short stacking energy: -213.394 Base-Backbone interact. energy: 0.059 local terms energy: -244.501913 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: -34.200 (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: 68 Temperature: 1.150000 Total energy: -700.387636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.387636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.187636 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -179.000 Base-Backbone interact. energy: -1.125 local terms energy: -239.299595 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -450.502417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.502417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.302417 (E_RNA) where: Base-Base interactions energy: -220.982 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.913 local terms energy: -194.406945 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -467.353324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.353324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.353324 (E_RNA) where: Base-Base interactions energy: -251.306 where: short stacking energy: -116.928 Base-Backbone interact. energy: 0.080 local terms energy: -180.127429 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -392.663685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.663685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.463685 (E_RNA) where: Base-Base interactions energy: -184.465 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.618 local terms energy: -173.380304 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -388.842722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.842722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.642722 (E_RNA) where: Base-Base interactions energy: -204.208 where: short stacking energy: -115.894 Base-Backbone interact. energy: 1.514 local terms energy: -151.949262 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -905.693339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.693339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.693339 (E_RNA) where: Base-Base interactions energy: -568.832 where: short stacking energy: -276.353 Base-Backbone interact. energy: -1.288 local terms energy: -299.573667 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -61.625 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -906.353577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.353577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.353577 (E_RNA) where: Base-Base interactions energy: -586.861 where: short stacking energy: -293.639 Base-Backbone interact. energy: -0.500 local terms energy: -282.993304 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -89.105 Dist. restrs. and SS energy: -36.000 (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: 69 Temperature: 1.000000 Total energy: -859.677538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.677538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.677538 (E_RNA) where: Base-Base interactions energy: -534.624 where: short stacking energy: -258.759 Base-Backbone interact. energy: -0.376 local terms energy: -288.676959 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -81.037 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -773.635046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.635046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.435046 (E_RNA) where: Base-Base interactions energy: -473.399 where: short stacking energy: -244.573 Base-Backbone interact. energy: -1.148 local terms energy: -264.888443 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -768.705920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.705920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.705920 (E_RNA) where: Base-Base interactions energy: -511.760 where: short stacking energy: -242.107 Base-Backbone interact. energy: -0.356 local terms energy: -256.590547 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -68.535 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -704.883197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.883197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.883197 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -203.793 Base-Backbone interact. energy: -0.416 local terms energy: -234.402048 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: -36.000 (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: 69 Temperature: 1.200000 Total energy: -463.539129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.539129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.539129 (E_RNA) where: Base-Base interactions energy: -226.337 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.733 local terms energy: -200.468832 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -403.893454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.893454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.693454 (E_RNA) where: Base-Base interactions energy: -201.490 where: short stacking energy: -101.517 Base-Backbone interact. energy: 1.665 local terms energy: -169.868499 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -419.071889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.071889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.871889 (E_RNA) where: Base-Base interactions energy: -196.600 where: short stacking energy: -99.317 Base-Backbone interact. energy: 1.089 local terms energy: -189.361469 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -375.764524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.764524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.764524 (E_RNA) where: Base-Base interactions energy: -165.408 where: short stacking energy: -94.664 Base-Backbone interact. energy: 1.470 local terms energy: -175.825700 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: -36.000 (S_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: 70 Temperature: 0.900000 Total energy: -914.397205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.397205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.397205 (E_RNA) where: Base-Base interactions energy: -578.502 where: short stacking energy: -299.437 Base-Backbone interact. energy: 0.169 local terms energy: -300.063343 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -88.338 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -890.364918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.364918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.364918 (E_RNA) where: Base-Base interactions energy: -563.185 where: short stacking energy: -279.114 Base-Backbone interact. energy: 0.789 local terms energy: -291.968852 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -80.553 Dist. restrs. and SS energy: -36.000 (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: 70 Temperature: 1.000000 Total energy: -839.463526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.463526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.463526 (E_RNA) where: Base-Base interactions energy: -530.234 where: short stacking energy: -253.089 Base-Backbone interact. energy: -1.479 local terms energy: -271.750058 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -76.918 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -770.413057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.413057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.413057 (E_RNA) where: Base-Base interactions energy: -478.851 where: short stacking energy: -252.227 Base-Backbone interact. energy: -0.919 local terms energy: -254.643470 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -777.679362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.679362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.679362 (E_RNA) where: Base-Base interactions energy: -507.408 where: short stacking energy: -240.826 Base-Backbone interact. energy: -2.201 local terms energy: -268.069745 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -71.158 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: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -673.117385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.117385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.917385 (E_RNA) where: Base-Base interactions energy: -404.865 where: short stacking energy: -191.874 Base-Backbone interact. energy: -0.494 local terms energy: -233.558989 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -441.438234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.438234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.438234 (E_RNA) where: Base-Base interactions energy: -223.775 where: short stacking energy: -125.067 Base-Backbone interact. energy: -0.713 local terms energy: -180.949873 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -427.203465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.203465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.003465 (E_RNA) where: Base-Base interactions energy: -198.789 where: short stacking energy: -116.892 Base-Backbone interact. energy: -0.437 local terms energy: -193.777591 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -382.328327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.328327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.328327 (E_RNA) where: Base-Base interactions energy: -182.535 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.318 local terms energy: -163.475436 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -10.031 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -349.487434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.487434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.487434 (E_RNA) where: Base-Base interactions energy: -162.918 where: short stacking energy: -103.282 Base-Backbone interact. energy: -0.480 local terms energy: -150.089852 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: -36.000 (S_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: 71 Temperature: 0.900000 Total energy: -916.960553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.960553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.960553 (E_RNA) where: Base-Base interactions energy: -577.624 where: short stacking energy: -278.866 Base-Backbone interact. energy: -0.238 local terms energy: -303.098423 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -81.767 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -896.248224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.248224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.248224 (E_RNA) where: Base-Base interactions energy: -567.788 where: short stacking energy: -262.452 Base-Backbone interact. energy: -0.435 local terms energy: -292.025595 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -76.881 Dist. restrs. and SS energy: -36.000 (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: 71 Temperature: 1.000000 Total energy: -850.280521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.280521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.280521 (E_RNA) where: Base-Base interactions energy: -539.552 where: short stacking energy: -249.038 Base-Backbone interact. energy: -0.293 local terms energy: -274.434760 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -75.877 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -861.685627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.685627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.485627 (E_RNA) where: Base-Base interactions energy: -530.034 where: short stacking energy: -264.183 Base-Backbone interact. energy: -0.132 local terms energy: -297.320331 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -86.756 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -775.632095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.632095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.632095 (E_RNA) where: Base-Base interactions energy: -512.706 where: short stacking energy: -246.646 Base-Backbone interact. energy: -0.431 local terms energy: -262.494935 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -72.648 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -718.339628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.339628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.339628 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -207.296 Base-Backbone interact. energy: -1.396 local terms energy: -240.240630 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: -36.000 (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: 71 Temperature: 1.200000 Total energy: -453.420219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.420219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.420219 (E_RNA) where: Base-Base interactions energy: -210.009 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.360 local terms energy: -207.050592 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -434.891230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.891230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.691230 (E_RNA) where: Base-Base interactions energy: -198.953 where: short stacking energy: -115.985 Base-Backbone interact. energy: -2.029 local terms energy: -199.709617 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -380.597036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.597036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.197036 (E_RNA) where: Base-Base interactions energy: -181.395 where: short stacking energy: -110.772 Base-Backbone interact. energy: -0.601 local terms energy: -166.201162 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -342.622726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.622726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.422726 (E_RNA) where: Base-Base interactions energy: -147.653 where: short stacking energy: -82.970 Base-Backbone interact. energy: 4.853 local terms energy: -165.622340 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -919.429684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.429684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.429684 (E_RNA) where: Base-Base interactions energy: -589.377 where: short stacking energy: -298.395 Base-Backbone interact. energy: -1.674 local terms energy: -292.378462 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -83.736 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -902.388492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.388492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.388492 (E_RNA) where: Base-Base interactions energy: -568.054 where: short stacking energy: -276.349 Base-Backbone interact. energy: -0.082 local terms energy: -298.252380 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -85.206 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -883.106039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.106039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.106039 (E_RNA) where: Base-Base interactions energy: -553.241 where: short stacking energy: -271.644 Base-Backbone interact. energy: -0.698 local terms energy: -293.166979 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -84.454 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -859.037188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.037188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.037188 (E_RNA) where: Base-Base interactions energy: -539.231 where: short stacking energy: -269.027 Base-Backbone interact. energy: 0.089 local terms energy: -283.894432 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -82.616 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -762.866458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.866458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.866458 (E_RNA) where: Base-Base interactions energy: -490.548 where: short stacking energy: -245.869 Base-Backbone interact. energy: 1.685 local terms energy: -274.003633 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -81.229 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -672.455516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.455516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.255516 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -199.297 Base-Backbone interact. energy: -0.224 local terms energy: -219.999314 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -59.948 Dist. restrs. and SS energy: -34.200 (S_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: 72 Temperature: 1.200000 Total energy: -484.966568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.966568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.966568 (E_RNA) where: Base-Base interactions energy: -238.999 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.248 local terms energy: -209.719303 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -396.857275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.857275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.857275 (E_RNA) where: Base-Base interactions energy: -172.424 where: short stacking energy: -105.414 Base-Backbone interact. energy: -0.743 local terms energy: -187.689679 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -367.091212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.091212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.091212 (E_RNA) where: Base-Base interactions energy: -196.982 where: short stacking energy: -83.275 Base-Backbone interact. energy: -1.140 local terms energy: -132.970039 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: 7.813 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -369.739144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.739144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.739144 (E_RNA) where: Base-Base interactions energy: -169.896 where: short stacking energy: -79.286 Base-Backbone interact. energy: -1.297 local terms energy: -162.546793 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -916.793729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.793729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.793729 (E_RNA) where: Base-Base interactions energy: -590.868 where: short stacking energy: -272.292 Base-Backbone interact. energy: 1.282 local terms energy: -291.208057 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -80.532 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -890.810844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.810844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.810844 (E_RNA) where: Base-Base interactions energy: -563.613 where: short stacking energy: -289.316 Base-Backbone interact. energy: -0.547 local terms energy: -290.650667 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -87.687 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -905.704391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.704391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.704391 (E_RNA) where: Base-Base interactions energy: -567.064 where: short stacking energy: -273.880 Base-Backbone interact. energy: -0.598 local terms energy: -302.041918 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -85.639 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -847.130287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.130287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.130287 (E_RNA) where: Base-Base interactions energy: -522.240 where: short stacking energy: -268.411 Base-Backbone interact. energy: -0.097 local terms energy: -288.793210 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -89.149 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -759.116911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.116911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.116911 (E_RNA) where: Base-Base interactions energy: -509.070 where: short stacking energy: -256.067 Base-Backbone interact. energy: -1.568 local terms energy: -248.479402 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -69.341 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: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -706.732909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.732909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.732909 (E_RNA) where: Base-Base interactions energy: -452.062 where: short stacking energy: -188.505 Base-Backbone interact. energy: -0.624 local terms energy: -218.046317 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -459.497259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.497259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.297259 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.988 local terms energy: -205.672403 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -471.711589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.711589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.711589 (E_RNA) where: Base-Base interactions energy: -261.200 where: short stacking energy: -128.681 Base-Backbone interact. energy: 0.872 local terms energy: -175.384003 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -379.894092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.894092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.094092 (E_RNA) where: Base-Base interactions energy: -175.964 where: short stacking energy: -99.957 Base-Backbone interact. energy: 1.666 local terms energy: -176.796168 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -373.552567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.552567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.552567 (E_RNA) where: Base-Base interactions energy: -181.801 where: short stacking energy: -103.710 Base-Backbone interact. energy: -0.422 local terms energy: -155.330087 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: -36.000 (S_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: 74 Temperature: 0.900000 Total energy: -933.449240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.449240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.449240 (E_RNA) where: Base-Base interactions energy: -595.962 where: short stacking energy: -290.497 Base-Backbone interact. energy: -0.370 local terms energy: -301.117176 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -86.551 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -878.349987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.349987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.349987 (E_RNA) where: Base-Base interactions energy: -560.720 where: short stacking energy: -269.668 Base-Backbone interact. energy: -0.668 local terms energy: -280.961523 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -85.169 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -880.966561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.966561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.766561 (E_RNA) where: Base-Base interactions energy: -566.737 where: short stacking energy: -282.315 Base-Backbone interact. energy: -1.083 local terms energy: -278.946818 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -83.236 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -833.486372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.486372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.486372 (E_RNA) where: Base-Base interactions energy: -533.494 where: short stacking energy: -267.860 Base-Backbone interact. energy: -0.544 local terms energy: -263.448429 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -77.495 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -788.840184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.840184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.840184 (E_RNA) where: Base-Base interactions energy: -508.449 where: short stacking energy: -247.625 Base-Backbone interact. energy: -0.228 local terms energy: -280.163283 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -85.275 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -715.464464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.464464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.464464 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -199.061 Base-Backbone interact. energy: -0.137 local terms energy: -240.342082 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -54.290 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -576.401528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.401528 (E_RNA) where: Base-Base interactions energy: -320.201 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.974 local terms energy: -219.226488 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -430.141435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.141435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.941435 (E_RNA) where: Base-Base interactions energy: -194.306 where: short stacking energy: -123.955 Base-Backbone interact. energy: -1.208 local terms energy: -200.427862 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -379.205088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.205088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.205088 (E_RNA) where: Base-Base interactions energy: -194.566 where: short stacking energy: -90.938 Base-Backbone interact. energy: -1.633 local terms energy: -147.006466 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -358.269672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.269672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.869672 (E_RNA) where: Base-Base interactions energy: -171.822 where: short stacking energy: -102.549 Base-Backbone interact. energy: 2.150 local terms energy: -156.197345 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -938.298246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.298246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.298246 (E_RNA) where: Base-Base interactions energy: -597.609 where: short stacking energy: -286.581 Base-Backbone interact. energy: -0.193 local terms energy: -304.496820 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -64.373 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -86.026 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -874.060936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.060936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.060936 (E_RNA) where: Base-Base interactions energy: -545.889 where: short stacking energy: -274.703 Base-Backbone interact. energy: -1.453 local terms energy: -290.719096 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -67.678 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -894.546125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.546125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.346125 (E_RNA) where: Base-Base interactions energy: -569.050 where: short stacking energy: -283.366 Base-Backbone interact. energy: -0.573 local terms energy: -290.723406 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -81.124 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -839.851177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.851177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.851177 (E_RNA) where: Base-Base interactions energy: -531.730 where: short stacking energy: -252.907 Base-Backbone interact. energy: 0.936 local terms energy: -273.056770 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -78.466 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -803.100252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.100252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.100252 (E_RNA) where: Base-Base interactions energy: -522.785 where: short stacking energy: -247.571 Base-Backbone interact. energy: -0.968 local terms energy: -279.347507 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -82.445 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -659.420220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.420220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.220220 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -180.463 Base-Backbone interact. energy: -3.275 local terms energy: -227.354822 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -523.265699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.265699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.265699 (E_RNA) where: Base-Base interactions energy: -295.092 where: short stacking energy: -133.273 Base-Backbone interact. energy: 0.508 local terms energy: -192.682168 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -437.517289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.517289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.317289 (E_RNA) where: Base-Base interactions energy: -210.967 where: short stacking energy: -135.276 Base-Backbone interact. energy: 4.789 local terms energy: -197.138802 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -423.818720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.818720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.818720 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -114.526 Base-Backbone interact. energy: -1.202 local terms energy: -185.820527 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -361.838598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.838598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.638598 (E_RNA) where: Base-Base interactions energy: -167.198 where: short stacking energy: -91.794 Base-Backbone interact. energy: -0.802 local terms energy: -159.638626 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -929.476973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.476973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.476973 (E_RNA) where: Base-Base interactions energy: -597.612 where: short stacking energy: -287.433 Base-Backbone interact. energy: -0.249 local terms energy: -295.616375 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -87.305 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -886.521115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.521115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.521115 (E_RNA) where: Base-Base interactions energy: -552.249 where: short stacking energy: -285.304 Base-Backbone interact. energy: -1.711 local terms energy: -296.560915 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -62.536 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -82.506 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -883.956086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.956086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.756086 (E_RNA) where: Base-Base interactions energy: -555.015 where: short stacking energy: -255.455 Base-Backbone interact. energy: -0.388 local terms energy: -294.353156 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -85.076 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -816.595662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.595662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.395662 (E_RNA) where: Base-Base interactions energy: -504.011 where: short stacking energy: -234.267 Base-Backbone interact. energy: -2.394 local terms energy: -275.989871 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -792.471083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.471083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.471083 (E_RNA) where: Base-Base interactions energy: -526.605 where: short stacking energy: -255.429 Base-Backbone interact. energy: 1.060 local terms energy: -266.925770 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -70.950 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -668.149683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.149683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.149683 (E_RNA) where: Base-Base interactions energy: -392.395 where: short stacking energy: -170.504 Base-Backbone interact. energy: -3.388 local terms energy: -236.366698 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -493.423950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.423950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.423950 (E_RNA) where: Base-Base interactions energy: -274.896 where: short stacking energy: -135.210 Base-Backbone interact. energy: 0.049 local terms energy: -182.576704 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -425.022055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.022055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.822055 (E_RNA) where: Base-Base interactions energy: -213.007 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.555 local terms energy: -177.260562 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -381.083260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.083260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.883260 (E_RNA) where: Base-Base interactions energy: -178.434 where: short stacking energy: -98.074 Base-Backbone interact. energy: 3.867 local terms energy: -172.315794 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -370.884532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.884532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.884532 (E_RNA) where: Base-Base interactions energy: -195.114 where: short stacking energy: -94.030 Base-Backbone interact. energy: 0.864 local terms energy: -140.635360 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: 4.166 Dist. restrs. and SS energy: -36.000 (S_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: 77 Temperature: 0.900000 Total energy: -928.515435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.515435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.515435 (E_RNA) where: Base-Base interactions energy: -586.314 where: short stacking energy: -286.022 Base-Backbone interact. energy: -0.956 local terms energy: -305.245714 where: bonds (distance) C4'-P energy: -60.648 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -83.779 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -914.835766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.835766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.835766 (E_RNA) where: Base-Base interactions energy: -588.902 where: short stacking energy: -295.692 Base-Backbone interact. energy: -1.677 local terms energy: -288.256892 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -92.061 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -858.878136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.878136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.878136 (E_RNA) where: Base-Base interactions energy: -532.665 where: short stacking energy: -270.031 Base-Backbone interact. energy: -0.486 local terms energy: -289.727775 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -84.826 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -818.438212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.438212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.438212 (E_RNA) where: Base-Base interactions energy: -549.750 where: short stacking energy: -265.809 Base-Backbone interact. energy: -0.378 local terms energy: -268.310586 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -76.172 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: 77 Temperature: 1.100000 Total energy: -767.612230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.612230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.412230 (E_RNA) where: Base-Base interactions energy: -487.238 where: short stacking energy: -216.017 Base-Backbone interact. energy: -0.482 local terms energy: -245.692985 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: -34.200 (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: 77 Temperature: 1.150000 Total energy: -710.959421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.959421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.759421 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -220.916 Base-Backbone interact. energy: -0.664 local terms energy: -245.372985 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -533.746630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.746630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.746630 (E_RNA) where: Base-Base interactions energy: -300.580 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.091 local terms energy: -197.075651 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -429.296037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.296037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.296037 (E_RNA) where: Base-Base interactions energy: -206.130 where: short stacking energy: -107.365 Base-Backbone interact. energy: -1.197 local terms energy: -185.968949 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -379.302278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.302278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.102278 (E_RNA) where: Base-Base interactions energy: -173.236 where: short stacking energy: -97.878 Base-Backbone interact. energy: -0.789 local terms energy: -171.076937 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -11.218 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -355.416660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.416660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.216660 (E_RNA) where: Base-Base interactions energy: -163.803 where: short stacking energy: -90.421 Base-Backbone interact. energy: -1.578 local terms energy: -155.836285 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -936.808694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.808694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.608694 (E_RNA) where: Base-Base interactions energy: -595.658 where: short stacking energy: -286.395 Base-Backbone interact. energy: -0.646 local terms energy: -306.304868 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -66.199 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -89.709 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -906.540892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.540892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.540892 (E_RNA) where: Base-Base interactions energy: -572.555 where: short stacking energy: -278.961 Base-Backbone interact. energy: -2.464 local terms energy: -295.521268 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -94.564 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -854.136541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.136541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.136541 (E_RNA) where: Base-Base interactions energy: -540.752 where: short stacking energy: -258.228 Base-Backbone interact. energy: -0.372 local terms energy: -277.011854 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -82.333 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -806.510606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.510606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.510606 (E_RNA) where: Base-Base interactions energy: -541.364 where: short stacking energy: -270.967 Base-Backbone interact. energy: -0.378 local terms energy: -264.768440 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -83.688 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: 78 Temperature: 1.100000 Total energy: -770.601692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.601692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.601692 (E_RNA) where: Base-Base interactions energy: -477.485 where: short stacking energy: -236.825 Base-Backbone interact. energy: -1.046 local terms energy: -256.070490 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -69.075 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -653.314904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.314904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.114904 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -184.127 Base-Backbone interact. energy: 0.879 local terms energy: -206.084542 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -516.357241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.357241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.357241 (E_RNA) where: Base-Base interactions energy: -290.362 where: short stacking energy: -156.206 Base-Backbone interact. energy: -1.589 local terms energy: -188.406520 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -429.889531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.889531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.489531 (E_RNA) where: Base-Base interactions energy: -208.454 where: short stacking energy: -108.955 Base-Backbone interact. energy: -1.446 local terms energy: -187.589796 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -374.167045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.167045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.767045 (E_RNA) where: Base-Base interactions energy: -176.749 where: short stacking energy: -103.653 Base-Backbone interact. energy: 0.731 local terms energy: -165.749567 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -348.279207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.279207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.879207 (E_RNA) where: Base-Base interactions energy: -166.092 where: short stacking energy: -94.302 Base-Backbone interact. energy: 1.312 local terms energy: -151.099805 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -926.734751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.734751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.734751 (E_RNA) where: Base-Base interactions energy: -600.013 where: short stacking energy: -280.973 Base-Backbone interact. energy: 1.327 local terms energy: -292.048162 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -84.084 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -886.645007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.645007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.645007 (E_RNA) where: Base-Base interactions energy: -576.406 where: short stacking energy: -291.470 Base-Backbone interact. energy: -0.622 local terms energy: -273.616533 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -86.816 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -886.408678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.408678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.408678 (E_RNA) where: Base-Base interactions energy: -575.012 where: short stacking energy: -265.539 Base-Backbone interact. energy: -0.369 local terms energy: -275.027105 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -82.065 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -808.931175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.931175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.931175 (E_RNA) where: Base-Base interactions energy: -524.993 where: short stacking energy: -259.829 Base-Backbone interact. energy: -1.148 local terms energy: -282.789464 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -82.141 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: 79 Temperature: 1.100000 Total energy: -779.897016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.897016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.897016 (E_RNA) where: Base-Base interactions energy: -495.001 where: short stacking energy: -229.671 Base-Backbone interact. energy: 2.365 local terms energy: -251.261557 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -61.818 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -639.002205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.002205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002205 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -176.931 Base-Backbone interact. energy: -1.839 local terms energy: -203.870235 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -575.765440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.565440 (E_RNA) where: Base-Base interactions energy: -325.333 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.955 local terms energy: -215.277785 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -434.523933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.523933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.323933 (E_RNA) where: Base-Base interactions energy: -227.880 where: short stacking energy: -122.708 Base-Backbone interact. energy: -1.013 local terms energy: -171.430705 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -364.433935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.433935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.033935 (E_RNA) where: Base-Base interactions energy: -180.690 where: short stacking energy: -98.727 Base-Backbone interact. energy: 2.353 local terms energy: -153.696478 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -385.705516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.705516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.505516 (E_RNA) where: Base-Base interactions energy: -181.317 where: short stacking energy: -111.749 Base-Backbone interact. energy: -2.011 local terms energy: -168.178414 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -909.088490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.088490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.088490 (E_RNA) where: Base-Base interactions energy: -582.498 where: short stacking energy: -283.402 Base-Backbone interact. energy: -1.028 local terms energy: -289.562099 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -82.931 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -920.473946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.473946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.473946 (E_RNA) where: Base-Base interactions energy: -585.590 where: short stacking energy: -277.757 Base-Backbone interact. energy: -0.911 local terms energy: -297.973533 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -67.015 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -85.409 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -899.371354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.371354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.371354 (E_RNA) where: Base-Base interactions energy: -564.944 where: short stacking energy: -274.702 Base-Backbone interact. energy: -0.149 local terms energy: -298.277509 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -802.145983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.145983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.145983 (E_RNA) where: Base-Base interactions energy: -522.168 where: short stacking energy: -255.191 Base-Backbone interact. energy: -0.793 local terms energy: -279.185340 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -73.874 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -697.668476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.668476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.668476 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -200.499 Base-Backbone interact. energy: -1.228 local terms energy: -227.139485 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -712.986700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.986700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.986700 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -209.035 Base-Backbone interact. energy: -1.031 local terms energy: -243.220256 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -501.603737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.603737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.003737 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -124.699 Base-Backbone interact. energy: 1.148 local terms energy: -218.528214 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -412.948300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.948300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.948300 (E_RNA) where: Base-Base interactions energy: -187.929 where: short stacking energy: -104.951 Base-Backbone interact. energy: 1.268 local terms energy: -190.287265 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -389.217912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.217912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.217912 (E_RNA) where: Base-Base interactions energy: -175.236 where: short stacking energy: -103.276 Base-Backbone interact. energy: -0.505 local terms energy: -177.476584 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -352.463716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.463716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.463716 (E_RNA) where: Base-Base interactions energy: -161.432 where: short stacking energy: -72.844 Base-Backbone interact. energy: -0.883 local terms energy: -154.148962 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: 4.629 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -909.580326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.580326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.380326 (E_RNA) where: Base-Base interactions energy: -574.614 where: short stacking energy: -284.292 Base-Backbone interact. energy: -1.008 local terms energy: -299.758401 where: bonds (distance) C4'-P energy: -58.833 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -47.692 tors. eta vs tors. theta energy: -79.508 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -908.564635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.564635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.564635 (E_RNA) where: Base-Base interactions energy: -572.109 where: short stacking energy: -281.126 Base-Backbone interact. energy: -0.488 local terms energy: -299.967702 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -90.510 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -899.816713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.816713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.816713 (E_RNA) where: Base-Base interactions energy: -581.068 where: short stacking energy: -276.789 Base-Backbone interact. energy: -0.340 local terms energy: -282.409272 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -81.353 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -798.142099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.142099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.142099 (E_RNA) where: Base-Base interactions energy: -527.997 where: short stacking energy: -266.327 Base-Backbone interact. energy: -0.799 local terms energy: -269.346364 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -85.304 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -752.385736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.385736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.385736 (E_RNA) where: Base-Base interactions energy: -457.687 where: short stacking energy: -222.563 Base-Backbone interact. energy: 0.164 local terms energy: -258.863029 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -694.955764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.955764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.955764 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -217.092 Base-Backbone interact. energy: -0.326 local terms energy: -250.887711 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -71.923 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -531.667607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.667607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.467607 (E_RNA) where: Base-Base interactions energy: -289.173 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.573 local terms energy: -207.721101 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -424.625493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.625493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.225493 (E_RNA) where: Base-Base interactions energy: -229.615 where: short stacking energy: -133.925 Base-Backbone interact. energy: 0.159 local terms energy: -162.769039 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -382.010851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.010851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.810851 (E_RNA) where: Base-Base interactions energy: -167.632 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.111 local terms energy: -180.067716 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -357.748737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.748737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.548737 (E_RNA) where: Base-Base interactions energy: -144.913 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.758 local terms energy: -177.877550 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -909.199741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.199741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.199741 (E_RNA) where: Base-Base interactions energy: -560.925 where: short stacking energy: -287.792 Base-Backbone interact. energy: 1.508 local terms energy: -313.782649 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -64.999 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -84.593 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -894.090380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.090380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.890380 (E_RNA) where: Base-Base interactions energy: -566.944 where: short stacking energy: -274.790 Base-Backbone interact. energy: -0.479 local terms energy: -292.467772 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -85.248 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -875.361171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.361171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.361171 (E_RNA) where: Base-Base interactions energy: -553.079 where: short stacking energy: -270.999 Base-Backbone interact. energy: -0.473 local terms energy: -285.808894 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -83.833 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -785.755511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.755511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.755511 (E_RNA) where: Base-Base interactions energy: -529.378 where: short stacking energy: -249.857 Base-Backbone interact. energy: -0.632 local terms energy: -255.745532 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -75.960 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: 82 Temperature: 1.100000 Total energy: -777.214156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.214156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.014156 (E_RNA) where: Base-Base interactions energy: -480.825 where: short stacking energy: -236.971 Base-Backbone interact. energy: -0.095 local terms energy: -262.094572 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -74.307 Dist. restrs. and SS energy: -34.200 (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: 82 Temperature: 1.150000 Total energy: -720.307694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.307694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.307694 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -198.253 Base-Backbone interact. energy: -1.334 local terms energy: -247.632888 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -521.615182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.615182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.415182 (E_RNA) where: Base-Base interactions energy: -271.885 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.950 local terms energy: -214.579963 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -405.342010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.342010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.342010 (E_RNA) where: Base-Base interactions energy: -174.132 where: short stacking energy: -98.034 Base-Backbone interact. energy: 2.345 local terms energy: -197.554995 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -395.399570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.399570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.399570 (E_RNA) where: Base-Base interactions energy: -195.008 where: short stacking energy: -113.077 Base-Backbone interact. energy: -1.241 local terms energy: -163.150362 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -383.021525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.021525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.021525 (E_RNA) where: Base-Base interactions energy: -164.771 where: short stacking energy: -103.690 Base-Backbone interact. energy: 0.266 local terms energy: -182.515694 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -927.033847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.033847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.033847 (E_RNA) where: Base-Base interactions energy: -576.927 where: short stacking energy: -293.691 Base-Backbone interact. energy: -0.370 local terms energy: -313.737292 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -47.592 tors. eta vs tors. theta energy: -89.334 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -896.649163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.649163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.649163 (E_RNA) where: Base-Base interactions energy: -571.486 where: short stacking energy: -280.733 Base-Backbone interact. energy: -1.569 local terms energy: -287.594594 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -77.754 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -884.266809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.266809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.266809 (E_RNA) where: Base-Base interactions energy: -563.325 where: short stacking energy: -262.255 Base-Backbone interact. energy: -0.362 local terms energy: -284.579976 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -83.189 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -795.535241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.535241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.535241 (E_RNA) where: Base-Base interactions energy: -497.890 where: short stacking energy: -236.697 Base-Backbone interact. energy: -0.204 local terms energy: -261.441174 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -69.434 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -778.131935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.131935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.131935 (E_RNA) where: Base-Base interactions energy: -504.347 where: short stacking energy: -251.446 Base-Backbone interact. energy: 1.169 local terms energy: -274.953374 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -74.153 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -702.573988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.573988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.573988 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -185.053 Base-Backbone interact. energy: -1.646 local terms energy: -240.378882 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -546.352967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.352967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.952967 (E_RNA) where: Base-Base interactions energy: -295.008 where: short stacking energy: -160.964 Base-Backbone interact. energy: -1.094 local terms energy: -217.850611 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -430.278405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.278405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.278405 (E_RNA) where: Base-Base interactions energy: -210.801 where: short stacking energy: -110.921 Base-Backbone interact. energy: 1.537 local terms energy: -185.014556 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -394.040530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.040530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.840530 (E_RNA) where: Base-Base interactions energy: -182.360 where: short stacking energy: -105.349 Base-Backbone interact. energy: -1.702 local terms energy: -175.778048 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -383.089351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.089351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.889351 (E_RNA) where: Base-Base interactions energy: -189.661 where: short stacking energy: -103.515 Base-Backbone interact. energy: 0.624 local terms energy: -159.852352 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -926.168938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.168938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.168938 (E_RNA) where: Base-Base interactions energy: -590.291 where: short stacking energy: -296.184 Base-Backbone interact. energy: -0.164 local terms energy: -299.714417 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -92.081 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -903.477100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.477100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.477100 (E_RNA) where: Base-Base interactions energy: -591.339 where: short stacking energy: -294.244 Base-Backbone interact. energy: 0.008 local terms energy: -276.145911 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -86.709 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -871.609620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.609620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.609620 (E_RNA) where: Base-Base interactions energy: -539.022 where: short stacking energy: -270.227 Base-Backbone interact. energy: -0.093 local terms energy: -296.493886 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -85.473 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -823.876019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.876019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.876019 (E_RNA) where: Base-Base interactions energy: -508.151 where: short stacking energy: -262.364 Base-Backbone interact. energy: -0.461 local terms energy: -279.264022 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -85.457 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -783.357811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.357811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.357811 (E_RNA) where: Base-Base interactions energy: -521.698 where: short stacking energy: -256.134 Base-Backbone interact. energy: -1.011 local terms energy: -260.648257 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -77.025 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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -675.052431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.052431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.852431 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -186.989 Base-Backbone interact. energy: -2.065 local terms energy: -242.511566 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -582.368255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.368255 (E_RNA) where: Base-Base interactions energy: -336.641 where: short stacking energy: -170.845 Base-Backbone interact. energy: 0.272 local terms energy: -209.999187 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -414.385008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.385008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.385008 (E_RNA) where: Base-Base interactions energy: -201.936 where: short stacking energy: -113.269 Base-Backbone interact. energy: -0.974 local terms energy: -175.475594 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -362.482801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.482801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.282801 (E_RNA) where: Base-Base interactions energy: -160.858 where: short stacking energy: -80.331 Base-Backbone interact. energy: -1.307 local terms energy: -166.117873 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: -34.200 (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: 84 Temperature: 1.350000 Total energy: -375.854671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.854671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.654671 (E_RNA) where: Base-Base interactions energy: -174.937 where: short stacking energy: -101.060 Base-Backbone interact. energy: 0.120 local terms energy: -166.837352 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -925.454203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.454203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.454203 (E_RNA) where: Base-Base interactions energy: -577.696 where: short stacking energy: -288.065 Base-Backbone interact. energy: -0.453 local terms energy: -311.304441 where: bonds (distance) C4'-P energy: -57.090 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -88.007 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -914.020121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.020121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.820121 (E_RNA) where: Base-Base interactions energy: -587.464 where: short stacking energy: -282.257 Base-Backbone interact. energy: -0.245 local terms energy: -292.111643 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -86.530 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -882.001454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.001454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.001454 (E_RNA) where: Base-Base interactions energy: -562.219 where: short stacking energy: -254.918 Base-Backbone interact. energy: -0.559 local terms energy: -283.222950 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -791.544502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.544502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.544502 (E_RNA) where: Base-Base interactions energy: -514.808 where: short stacking energy: -260.482 Base-Backbone interact. energy: 0.507 local terms energy: -277.243090 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -77.098 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: 85 Temperature: 1.100000 Total energy: -805.536350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.536350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.536350 (E_RNA) where: Base-Base interactions energy: -506.076 where: short stacking energy: -250.833 Base-Backbone interact. energy: 1.219 local terms energy: -264.679271 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -71.098 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -657.036958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.036958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.036958 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -186.367 Base-Backbone interact. energy: -0.340 local terms energy: -229.799272 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -587.910268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.910268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.710268 (E_RNA) where: Base-Base interactions energy: -344.105 where: short stacking energy: -171.031 Base-Backbone interact. energy: -1.006 local terms energy: -208.599129 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -446.890332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.890332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.890332 (E_RNA) where: Base-Base interactions energy: -229.257 where: short stacking energy: -122.082 Base-Backbone interact. energy: -0.469 local terms energy: -181.164632 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -370.970273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.970273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.970273 (E_RNA) where: Base-Base interactions energy: -168.488 where: short stacking energy: -96.459 Base-Backbone interact. energy: -0.897 local terms energy: -165.584770 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -347.828051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.828051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.628051 (E_RNA) where: Base-Base interactions energy: -156.017 where: short stacking energy: -71.820 Base-Backbone interact. energy: -0.274 local terms energy: -157.336239 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -57.816 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -924.950782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.950782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.950782 (E_RNA) where: Base-Base interactions energy: -565.925 where: short stacking energy: -288.930 Base-Backbone interact. energy: -0.026 local terms energy: -322.999994 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -53.995 tors. eta vs tors. theta energy: -92.950 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -897.429405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.429405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.429405 (E_RNA) where: Base-Base interactions energy: -576.464 where: short stacking energy: -279.189 Base-Backbone interact. energy: 0.386 local terms energy: -285.351507 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -79.308 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -892.582082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.582082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.582082 (E_RNA) where: Base-Base interactions energy: -573.644 where: short stacking energy: -289.814 Base-Backbone interact. energy: -0.169 local terms energy: -282.769345 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -89.591 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -777.699052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.699052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.699052 (E_RNA) where: Base-Base interactions energy: -515.266 where: short stacking energy: -242.005 Base-Backbone interact. energy: 0.476 local terms energy: -262.908500 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -65.036 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: 86 Temperature: 1.100000 Total energy: -779.880740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.880740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.880740 (E_RNA) where: Base-Base interactions energy: -487.731 where: short stacking energy: -232.096 Base-Backbone interact. energy: 0.078 local terms energy: -256.227650 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -77.211 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -677.779297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.779297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.579297 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -193.249 Base-Backbone interact. energy: 0.675 local terms energy: -231.156310 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: -34.200 (S_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: -450.431363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.431363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.431363 (E_RNA) where: Base-Base interactions energy: -223.299 where: short stacking energy: -148.943 Base-Backbone interact. energy: 0.921 local terms energy: -192.053888 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -577.536089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.536089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.536089 (E_RNA) where: Base-Base interactions energy: -322.910 where: short stacking energy: -169.236 Base-Backbone interact. energy: -1.038 local terms energy: -217.587989 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -381.894767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.894767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.894767 (E_RNA) where: Base-Base interactions energy: -175.293 where: short stacking energy: -110.557 Base-Backbone interact. energy: 2.203 local terms energy: -172.804646 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -382.340515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.340515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.340515 (E_RNA) where: Base-Base interactions energy: -154.347 where: short stacking energy: -80.627 Base-Backbone interact. energy: 1.120 local terms energy: -193.113311 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: -36.000 (S_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: 87 Temperature: 0.900000 Total energy: -918.120441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.120441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.120441 (E_RNA) where: Base-Base interactions energy: -573.917 where: short stacking energy: -279.482 Base-Backbone interact. energy: -0.666 local terms energy: -307.537322 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -86.974 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -923.261475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.261475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.261475 (E_RNA) where: Base-Base interactions energy: -585.770 where: short stacking energy: -288.942 Base-Backbone interact. energy: -0.829 local terms energy: -300.662323 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -87.028 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -881.002620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.002620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.002620 (E_RNA) where: Base-Base interactions energy: -540.917 where: short stacking energy: -270.688 Base-Backbone interact. energy: 0.063 local terms energy: -304.148013 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -83.855 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -814.245061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.245061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.245061 (E_RNA) where: Base-Base interactions energy: -509.663 where: short stacking energy: -252.384 Base-Backbone interact. energy: -0.285 local terms energy: -268.297534 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -76.844 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -752.939351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.939351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.939351 (E_RNA) where: Base-Base interactions energy: -493.136 where: short stacking energy: -239.829 Base-Backbone interact. energy: -0.613 local terms energy: -259.190018 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -57.798 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -70.335 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -651.888399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.888399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.888399 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -185.843 Base-Backbone interact. energy: 0.994 local terms energy: -230.944962 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -437.354987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.354987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.154987 (E_RNA) where: Base-Base interactions energy: -207.778 where: short stacking energy: -124.094 Base-Backbone interact. energy: -1.098 local terms energy: -194.278076 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -568.039638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.039638 (E_RNA) where: Base-Base interactions energy: -313.692 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.595 local terms energy: -217.753355 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -410.910519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.910519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.510519 (E_RNA) where: Base-Base interactions energy: -206.808 where: short stacking energy: -120.809 Base-Backbone interact. energy: 0.041 local terms energy: -171.743288 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -380.283047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.283047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.283047 (E_RNA) where: Base-Base interactions energy: -171.677 where: short stacking energy: -89.471 Base-Backbone interact. energy: -1.968 local terms energy: -170.637366 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: -36.000 (S_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: -928.592973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.592973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.592973 (E_RNA) where: Base-Base interactions energy: -578.979 where: short stacking energy: -291.078 Base-Backbone interact. energy: 0.207 local terms energy: -313.821006 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -48.425 tors. eta vs tors. theta energy: -88.318 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -912.898903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.898903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.898903 (E_RNA) where: Base-Base interactions energy: -578.340 where: short stacking energy: -290.800 Base-Backbone interact. energy: -0.066 local terms energy: -298.492300 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -90.486 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -873.463784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.463784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.463784 (E_RNA) where: Base-Base interactions energy: -560.545 where: short stacking energy: -261.604 Base-Backbone interact. energy: -0.584 local terms energy: -276.334605 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -80.759 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -797.188103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.188103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.788103 (E_RNA) where: Base-Base interactions energy: -499.395 where: short stacking energy: -241.749 Base-Backbone interact. energy: -1.754 local terms energy: -263.639912 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -727.539729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.539729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.539729 (E_RNA) where: Base-Base interactions energy: -479.861 where: short stacking energy: -238.673 Base-Backbone interact. energy: -0.903 local terms energy: -246.775601 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -67.963 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -737.904389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.904389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.504389 (E_RNA) where: Base-Base interactions energy: -458.610 where: short stacking energy: -218.201 Base-Backbone interact. energy: -1.202 local terms energy: -245.692381 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -593.509144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.509144 (E_RNA) where: Base-Base interactions energy: -331.935 where: short stacking energy: -158.264 Base-Backbone interact. energy: 0.623 local terms energy: -226.197820 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -406.379186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.379186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.379186 (E_RNA) where: Base-Base interactions energy: -185.023 where: short stacking energy: -114.712 Base-Backbone interact. energy: -1.265 local terms energy: -184.091652 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -412.175054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.175054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.175054 (E_RNA) where: Base-Base interactions energy: -181.450 where: short stacking energy: -100.713 Base-Backbone interact. energy: -0.839 local terms energy: -193.885938 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -368.030535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.030535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.830535 (E_RNA) where: Base-Base interactions energy: -178.879 where: short stacking energy: -99.295 Base-Backbone interact. energy: 0.039 local terms energy: -154.990358 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -933.344690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.344690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.144690 (E_RNA) where: Base-Base interactions energy: -592.193 where: short stacking energy: -289.159 Base-Backbone interact. energy: -0.234 local terms energy: -306.718233 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -93.369 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -886.188996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.188996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.188996 (E_RNA) where: Base-Base interactions energy: -559.102 where: short stacking energy: -282.937 Base-Backbone interact. energy: -0.166 local terms energy: -290.921611 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -83.244 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -879.266876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.266876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.266876 (E_RNA) where: Base-Base interactions energy: -557.452 where: short stacking energy: -262.013 Base-Backbone interact. energy: -0.598 local terms energy: -285.216818 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -78.077 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -804.759452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.759452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.759452 (E_RNA) where: Base-Base interactions energy: -504.242 where: short stacking energy: -235.994 Base-Backbone interact. energy: 1.400 local terms energy: -265.917451 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -67.204 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -727.387108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.387108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.387108 (E_RNA) where: Base-Base interactions energy: -469.876 where: short stacking energy: -230.054 Base-Backbone interact. energy: -1.200 local terms energy: -256.311204 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -61.091 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -715.598085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.598085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.598085 (E_RNA) where: Base-Base interactions energy: -445.421 where: short stacking energy: -196.145 Base-Backbone interact. energy: -1.795 local terms energy: -232.381979 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -576.642682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.642682 (E_RNA) where: Base-Base interactions energy: -325.898 where: short stacking energy: -170.770 Base-Backbone interact. energy: 2.174 local terms energy: -216.918776 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -418.371556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.371556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.371556 (E_RNA) where: Base-Base interactions energy: -196.840 where: short stacking energy: -111.572 Base-Backbone interact. energy: 1.092 local terms energy: -186.624390 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -425.570770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.570770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.570770 (E_RNA) where: Base-Base interactions energy: -199.514 where: short stacking energy: -115.613 Base-Backbone interact. energy: -0.568 local terms energy: -189.488096 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -376.548552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.548552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.548552 (E_RNA) where: Base-Base interactions energy: -168.781 where: short stacking energy: -103.708 Base-Backbone interact. energy: -0.466 local terms energy: -171.300896 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: -36.000 (S_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: -944.324954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.324954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.324954 (E_RNA) where: Base-Base interactions energy: -608.787 where: short stacking energy: -286.577 Base-Backbone interact. energy: -0.511 local terms energy: -299.026516 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -88.448 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -885.211686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.211686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.211686 (E_RNA) where: Base-Base interactions energy: -551.471 where: short stacking energy: -275.900 Base-Backbone interact. energy: -1.447 local terms energy: -296.294280 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -65.800 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -81.936 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -895.870332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.870332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.870332 (E_RNA) where: Base-Base interactions energy: -561.658 where: short stacking energy: -272.022 Base-Backbone interact. energy: -0.125 local terms energy: -298.087498 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -82.824 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -833.973198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.973198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.973198 (E_RNA) where: Base-Base interactions energy: -533.893 where: short stacking energy: -241.586 Base-Backbone interact. energy: -0.243 local terms energy: -263.837098 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -72.018 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -684.883380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.883380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.883380 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -204.053 Base-Backbone interact. energy: -1.119 local terms energy: -258.483815 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -59.254 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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -725.276686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.276686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.276686 (E_RNA) where: Base-Base interactions energy: -443.302 where: short stacking energy: -209.300 Base-Backbone interact. energy: -1.045 local terms energy: -244.929754 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -630.132444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.132444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932444 (E_RNA) where: Base-Base interactions energy: -371.983 where: short stacking energy: -150.651 Base-Backbone interact. energy: -1.118 local terms energy: -222.831363 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -427.160670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.160670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.960670 (E_RNA) where: Base-Base interactions energy: -211.626 where: short stacking energy: -117.750 Base-Backbone interact. energy: 0.171 local terms energy: -181.505561 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -401.401902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.401902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.201902 (E_RNA) where: Base-Base interactions energy: -184.238 where: short stacking energy: -100.010 Base-Backbone interact. energy: 1.671 local terms energy: -184.634414 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -360.519981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.519981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.519981 (E_RNA) where: Base-Base interactions energy: -166.344 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.465 local terms energy: -157.710521 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: -36.000 (S_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: -938.965761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.965761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.765761 (E_RNA) where: Base-Base interactions energy: -597.456 where: short stacking energy: -301.729 Base-Backbone interact. energy: -0.599 local terms energy: -306.709926 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -91.761 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -915.777714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.777714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.577714 (E_RNA) where: Base-Base interactions energy: -573.861 where: short stacking energy: -295.320 Base-Backbone interact. energy: -0.201 local terms energy: -307.515438 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -89.192 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -875.601067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.601067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.601067 (E_RNA) where: Base-Base interactions energy: -547.850 where: short stacking energy: -262.614 Base-Backbone interact. energy: -0.053 local terms energy: -291.698069 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -84.026 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -845.368978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.368978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.368978 (E_RNA) where: Base-Base interactions energy: -519.035 where: short stacking energy: -275.303 Base-Backbone interact. energy: 0.635 local terms energy: -290.969494 where: bonds (distance) C4'-P energy: -61.342 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -91.430 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -685.949202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.949202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.949202 (E_RNA) where: Base-Base interactions energy: -447.822 where: short stacking energy: -204.679 Base-Backbone interact. energy: -1.155 local terms energy: -236.971635 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -54.926 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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -679.477007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.477007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.477007 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -188.839 Base-Backbone interact. energy: -0.875 local terms energy: -215.184878 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -666.327135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.327135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.327135 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -165.118 Base-Backbone interact. energy: -1.113 local terms energy: -212.682861 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -445.606260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.606260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.606260 (E_RNA) where: Base-Base interactions energy: -220.538 where: short stacking energy: -110.985 Base-Backbone interact. energy: 2.042 local terms energy: -191.110031 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -379.553803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.553803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.553803 (E_RNA) where: Base-Base interactions energy: -165.203 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.269 local terms energy: -178.082222 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -353.237482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.237482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.237482 (E_RNA) where: Base-Base interactions energy: -166.436 where: short stacking energy: -90.290 Base-Backbone interact. energy: -0.570 local terms energy: -150.231341 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: -36.000 (S_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: 92 Temperature: 0.900000 Total energy: -931.448394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.448394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.448394 (E_RNA) where: Base-Base interactions energy: -574.434 where: short stacking energy: -302.122 Base-Backbone interact. energy: 0.988 local terms energy: -322.003115 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -50.893 tors. eta vs tors. theta energy: -93.884 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -920.908007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.908007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.908007 (E_RNA) where: Base-Base interactions energy: -600.228 where: short stacking energy: -304.533 Base-Backbone interact. energy: -1.782 local terms energy: -282.898848 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -89.125 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -874.814153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.814153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.814153 (E_RNA) where: Base-Base interactions energy: -548.204 where: short stacking energy: -267.529 Base-Backbone interact. energy: 0.006 local terms energy: -290.616533 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -888.230553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.230553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.230553 (E_RNA) where: Base-Base interactions energy: -575.410 where: short stacking energy: -292.012 Base-Backbone interact. energy: -0.085 local terms energy: -276.735700 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -88.588 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -702.185759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.185759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.985759 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -179.622 Base-Backbone interact. energy: -1.624 local terms energy: -242.603097 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -650.664495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.664495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.664495 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -217.007 Base-Backbone interact. energy: 0.876 local terms energy: -222.445252 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -58.946 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: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -674.785963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.785963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.785963 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -183.591 Base-Backbone interact. energy: -0.294 local terms energy: -208.458974 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -461.778689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.778689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.378689 (E_RNA) where: Base-Base interactions energy: -237.278 where: short stacking energy: -113.723 Base-Backbone interact. energy: 0.478 local terms energy: -192.578579 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -379.961310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.961310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.761310 (E_RNA) where: Base-Base interactions energy: -180.307 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.381 local terms energy: -165.073790 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -354.139816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.139816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.139816 (E_RNA) where: Base-Base interactions energy: -178.415 where: short stacking energy: -86.539 Base-Backbone interact. energy: -0.086 local terms energy: -139.638279 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: -36.000 (S_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: 93 Temperature: 0.900000 Total energy: -919.659376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.659376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.659376 (E_RNA) where: Base-Base interactions energy: -575.457 where: short stacking energy: -294.862 Base-Backbone interact. energy: -0.052 local terms energy: -308.149746 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -92.256 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -911.833831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.833831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.833831 (E_RNA) where: Base-Base interactions energy: -579.157 where: short stacking energy: -276.651 Base-Backbone interact. energy: -0.219 local terms energy: -296.458050 where: bonds (distance) C4'-P energy: -54.514 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -90.243 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -869.637934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.637934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.637934 (E_RNA) where: Base-Base interactions energy: -544.343 where: short stacking energy: -281.212 Base-Backbone interact. energy: 0.543 local terms energy: -289.837301 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -83.946 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -857.755256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.755256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.355256 (E_RNA) where: Base-Base interactions energy: -547.952 where: short stacking energy: -273.047 Base-Backbone interact. energy: -0.378 local terms energy: -277.024948 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -85.856 Dist. restrs. and SS energy: -32.400 (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: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -683.704916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.704916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.704916 (E_RNA) where: Base-Base interactions energy: -416.925 where: short stacking energy: -183.506 Base-Backbone interact. energy: -0.381 local terms energy: -230.399565 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -691.994112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.994112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.994112 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -220.451 Base-Backbone interact. energy: 0.225 local terms energy: -252.915144 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -59.948 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -664.927146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.927146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.927146 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -180.367 Base-Backbone interact. energy: 1.809 local terms energy: -222.940175 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -432.923417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.923417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.923417 (E_RNA) where: Base-Base interactions energy: -206.802 where: short stacking energy: -118.958 Base-Backbone interact. energy: 0.911 local terms energy: -191.032732 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -435.122088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.122088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.922088 (E_RNA) where: Base-Base interactions energy: -211.262 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.861 local terms energy: -188.799235 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -369.776046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.776046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.776046 (E_RNA) where: Base-Base interactions energy: -162.665 where: short stacking energy: -95.584 Base-Backbone interact. energy: -0.572 local terms energy: -170.538640 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: -36.000 (S_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: -931.443030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.443030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.443030 (E_RNA) where: Base-Base interactions energy: -574.095 where: short stacking energy: -281.957 Base-Backbone interact. energy: -0.343 local terms energy: -321.004803 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -67.615 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -88.422 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -914.500121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.500121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.500121 (E_RNA) where: Base-Base interactions energy: -569.978 where: short stacking energy: -295.751 Base-Backbone interact. energy: -0.032 local terms energy: -308.490664 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -66.239 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -90.836 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -875.887634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.887634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.687634 (E_RNA) where: Base-Base interactions energy: -572.396 where: short stacking energy: -269.590 Base-Backbone interact. energy: 0.768 local terms energy: -270.059194 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -74.854 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -860.239194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.239194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.039194 (E_RNA) where: Base-Base interactions energy: -547.503 where: short stacking energy: -259.298 Base-Backbone interact. energy: -0.023 local terms energy: -278.513233 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -77.808 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -719.911862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.911862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.711862 (E_RNA) where: Base-Base interactions energy: -444.400 where: short stacking energy: -194.973 Base-Backbone interact. energy: -1.672 local terms energy: -239.639396 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -664.399732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.399732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.399732 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -219.613 Base-Backbone interact. energy: -0.526 local terms energy: -224.472336 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -53.407 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -687.189446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.189446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.189446 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -202.136 Base-Backbone interact. energy: 0.424 local terms energy: -234.641641 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -424.293396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.293396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.293396 (E_RNA) where: Base-Base interactions energy: -184.776 where: short stacking energy: -111.783 Base-Backbone interact. energy: 0.597 local terms energy: -204.114783 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -413.830163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.830163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.830163 (E_RNA) where: Base-Base interactions energy: -215.000 where: short stacking energy: -99.827 Base-Backbone interact. energy: -0.628 local terms energy: -162.202271 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -404.049861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.049861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.049861 (E_RNA) where: Base-Base interactions energy: -202.305 where: short stacking energy: -100.954 Base-Backbone interact. energy: 0.895 local terms energy: -166.639688 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: -36.000 (S_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: -937.940460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.940460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.940460 (E_RNA) where: Base-Base interactions energy: -593.076 where: short stacking energy: -297.194 Base-Backbone interact. energy: -0.655 local terms energy: -308.209119 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -84.487 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -918.521374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.521374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.321374 (E_RNA) where: Base-Base interactions energy: -577.678 where: short stacking energy: -286.078 Base-Backbone interact. energy: -1.088 local terms energy: -305.555532 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -64.857 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -93.194 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -872.010307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.010307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.010307 (E_RNA) where: Base-Base interactions energy: -549.376 where: short stacking energy: -260.677 Base-Backbone interact. energy: -0.476 local terms energy: -286.158080 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -78.197 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -870.960065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.960065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.960065 (E_RNA) where: Base-Base interactions energy: -553.760 where: short stacking energy: -263.322 Base-Backbone interact. energy: -0.281 local terms energy: -280.918224 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -722.971512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.971512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.971512 (E_RNA) where: Base-Base interactions energy: -467.444 where: short stacking energy: -206.859 Base-Backbone interact. energy: -0.611 local terms energy: -218.915884 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -672.284755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.284755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.284755 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -190.453 Base-Backbone interact. energy: -1.706 local terms energy: -248.309591 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -56.157 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -633.990010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.990010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.790010 (E_RNA) where: Base-Base interactions energy: -382.037 where: short stacking energy: -186.298 Base-Backbone interact. energy: -0.686 local terms energy: -217.067228 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -432.850235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.850235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.850235 (E_RNA) where: Base-Base interactions energy: -222.177 where: short stacking energy: -134.326 Base-Backbone interact. energy: 2.581 local terms energy: -177.253746 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -400.770451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.770451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.570451 (E_RNA) where: Base-Base interactions energy: -210.122 where: short stacking energy: -125.759 Base-Backbone interact. energy: -1.991 local terms energy: -154.457467 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -362.803030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.803030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.203030 (E_RNA) where: Base-Base interactions energy: -165.479 where: short stacking energy: -95.199 Base-Backbone interact. energy: -1.291 local terms energy: -165.433015 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -933.613505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.613505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.413505 (E_RNA) where: Base-Base interactions energy: -589.914 where: short stacking energy: -281.910 Base-Backbone interact. energy: -0.632 local terms energy: -308.867605 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -88.110 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -896.636665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.636665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.636665 (E_RNA) where: Base-Base interactions energy: -573.917 where: short stacking energy: -275.147 Base-Backbone interact. energy: -0.411 local terms energy: -286.309279 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -83.281 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -871.434817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.434817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.434817 (E_RNA) where: Base-Base interactions energy: -545.956 where: short stacking energy: -266.033 Base-Backbone interact. energy: -0.111 local terms energy: -289.368208 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -850.439792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.439792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.439792 (E_RNA) where: Base-Base interactions energy: -531.373 where: short stacking energy: -280.202 Base-Backbone interact. energy: -0.128 local terms energy: -282.938766 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -82.255 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -692.368733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.368733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.368733 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -175.919 Base-Backbone interact. energy: 3.431 local terms energy: -246.914656 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -668.030658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.030658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.030658 (E_RNA) where: Base-Base interactions energy: -438.989 where: short stacking energy: -204.635 Base-Backbone interact. energy: 0.683 local terms energy: -229.724764 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -53.229 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -613.782507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.782507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782507 (E_RNA) where: Base-Base interactions energy: -354.694 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.128 local terms energy: -222.960574 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -410.454343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.454343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.454343 (E_RNA) where: Base-Base interactions energy: -188.643 where: short stacking energy: -121.005 Base-Backbone interact. energy: -0.352 local terms energy: -185.458939 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -377.225612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.225612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.025612 (E_RNA) where: Base-Base interactions energy: -167.561 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.084 local terms energy: -175.381196 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -382.475747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.475747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.275747 (E_RNA) where: Base-Base interactions energy: -177.502 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.269 local terms energy: -170.504530 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -932.973721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.973721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.773721 (E_RNA) where: Base-Base interactions energy: -597.512 where: short stacking energy: -302.990 Base-Backbone interact. energy: -1.530 local terms energy: -299.732237 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -94.102 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -899.206227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.206227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.206227 (E_RNA) where: Base-Base interactions energy: -583.399 where: short stacking energy: -281.749 Base-Backbone interact. energy: -0.800 local terms energy: -279.007011 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -88.951 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -866.396291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.396291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.396291 (E_RNA) where: Base-Base interactions energy: -556.525 where: short stacking energy: -273.403 Base-Backbone interact. energy: -0.121 local terms energy: -273.750726 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -848.577596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.577596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.377596 (E_RNA) where: Base-Base interactions energy: -544.074 where: short stacking energy: -266.484 Base-Backbone interact. energy: -0.871 local terms energy: -269.432305 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -79.573 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -734.027055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.027055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.027055 (E_RNA) where: Base-Base interactions energy: -449.908 where: short stacking energy: -192.381 Base-Backbone interact. energy: -0.804 local terms energy: -247.314839 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -660.900291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.900291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.900291 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -212.168 Base-Backbone interact. energy: -0.448 local terms energy: -240.278051 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -50.081 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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -659.173693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.173693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.973693 (E_RNA) where: Base-Base interactions energy: -387.496 where: short stacking energy: -189.890 Base-Backbone interact. energy: -0.838 local terms energy: -236.639930 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -406.219227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.219227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.819227 (E_RNA) where: Base-Base interactions energy: -192.523 where: short stacking energy: -102.917 Base-Backbone interact. energy: -0.193 local terms energy: -181.102991 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -398.483477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.483477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.083477 (E_RNA) where: Base-Base interactions energy: -195.041 where: short stacking energy: -107.507 Base-Backbone interact. energy: 1.875 local terms energy: -172.918086 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: -32.400 (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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -360.646032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.646032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.646032 (E_RNA) where: Base-Base interactions energy: -165.654 where: short stacking energy: -107.493 Base-Backbone interact. energy: -1.586 local terms energy: -157.406339 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: -36.000 (S_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: -923.912822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.912822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.912822 (E_RNA) where: Base-Base interactions energy: -582.122 where: short stacking energy: -281.132 Base-Backbone interact. energy: -0.420 local terms energy: -305.370175 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -49.229 tors. eta vs tors. theta energy: -88.726 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -920.098781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.098781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.898781 (E_RNA) where: Base-Base interactions energy: -586.062 where: short stacking energy: -291.210 Base-Backbone interact. energy: -0.635 local terms energy: -299.201721 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -877.218568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.218568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.218568 (E_RNA) where: Base-Base interactions energy: -552.916 where: short stacking energy: -260.919 Base-Backbone interact. energy: -0.049 local terms energy: -288.253403 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -64.714 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -82.168 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -839.999661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.999661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.999661 (E_RNA) where: Base-Base interactions energy: -528.977 where: short stacking energy: -248.809 Base-Backbone interact. energy: 1.739 local terms energy: -276.762140 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -712.405420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.405420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.405420 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -198.317 Base-Backbone interact. energy: -1.286 local terms energy: -233.514988 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -666.727961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.727961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.727961 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -209.272 Base-Backbone interact. energy: -1.453 local terms energy: -242.464098 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -56.837 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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -626.874274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.874274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674274 (E_RNA) where: Base-Base interactions energy: -380.038 where: short stacking energy: -174.893 Base-Backbone interact. energy: 0.712 local terms energy: -213.347438 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -424.702330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.702330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.702330 (E_RNA) where: Base-Base interactions energy: -204.469 where: short stacking energy: -119.445 Base-Backbone interact. energy: 2.029 local terms energy: -186.262256 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -411.522566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.522566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.522566 (E_RNA) where: Base-Base interactions energy: -212.177 where: short stacking energy: -129.619 Base-Backbone interact. energy: 8.375 local terms energy: -171.721221 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -380.061969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.061969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.861969 (E_RNA) where: Base-Base interactions energy: -196.756 where: short stacking energy: -116.273 Base-Backbone interact. energy: -1.154 local terms energy: -147.951897 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -940.689387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.689387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.689387 (E_RNA) where: Base-Base interactions energy: -607.314 where: short stacking energy: -306.301 Base-Backbone interact. energy: -0.101 local terms energy: -297.274802 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -93.188 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -925.573683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.573683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.573683 (E_RNA) where: Base-Base interactions energy: -581.273 where: short stacking energy: -290.684 Base-Backbone interact. energy: -0.211 local terms energy: -308.089806 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -90.665 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -873.830796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.830796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.630796 (E_RNA) where: Base-Base interactions energy: -540.482 where: short stacking energy: -261.241 Base-Backbone interact. energy: -0.178 local terms energy: -298.971257 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -76.276 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -847.366170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.366170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.366170 (E_RNA) where: Base-Base interactions energy: -537.037 where: short stacking energy: -261.353 Base-Backbone interact. energy: -0.939 local terms energy: -273.390386 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -717.442707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.442707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.442707 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -184.229 Base-Backbone interact. energy: -2.706 local terms energy: -246.787677 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -55.666 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -683.746209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.746209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.746209 (E_RNA) where: Base-Base interactions energy: -451.834 where: short stacking energy: -213.134 Base-Backbone interact. energy: -1.386 local terms energy: -230.526564 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -51.333 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -595.581330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581330 (E_RNA) where: Base-Base interactions energy: -368.912 where: short stacking energy: -176.200 Base-Backbone interact. energy: -1.950 local terms energy: -188.719447 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -374.022612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.022612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.022612 (E_RNA) where: Base-Base interactions energy: -155.607 where: short stacking energy: -85.347 Base-Backbone interact. energy: -0.341 local terms energy: -182.074377 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -398.556550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.556550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.556550 (E_RNA) where: Base-Base interactions energy: -184.317 where: short stacking energy: -99.083 Base-Backbone interact. energy: 0.738 local terms energy: -178.977807 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -369.537348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.537348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.337348 (E_RNA) where: Base-Base interactions energy: -178.589 where: short stacking energy: -99.571 Base-Backbone interact. energy: -0.746 local terms energy: -156.002526 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -928.875982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.875982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.875982 (E_RNA) where: Base-Base interactions energy: -575.608 where: short stacking energy: -294.948 Base-Backbone interact. energy: -0.300 local terms energy: -316.967948 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -63.994 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -90.633 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -918.543793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.543793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.343793 (E_RNA) where: Base-Base interactions energy: -584.218 where: short stacking energy: -295.183 Base-Backbone interact. energy: -1.079 local terms energy: -299.046771 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -89.010 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -876.281617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.281617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.281617 (E_RNA) where: Base-Base interactions energy: -554.568 where: short stacking energy: -269.264 Base-Backbone interact. energy: -0.182 local terms energy: -285.531696 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -80.818 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -867.128179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.128179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.128179 (E_RNA) where: Base-Base interactions energy: -546.614 where: short stacking energy: -261.790 Base-Backbone interact. energy: -0.072 local terms energy: -284.442043 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -88.002 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -700.826839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.826839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.826839 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -191.489 Base-Backbone interact. energy: -0.223 local terms energy: -240.552066 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -667.695291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.695291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.695291 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -216.107 Base-Backbone interact. energy: -0.748 local terms energy: -239.983331 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -61.676 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -608.852579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.852579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.852579 (E_RNA) where: Base-Base interactions energy: -351.626 where: short stacking energy: -178.572 Base-Backbone interact. energy: -0.277 local terms energy: -220.949788 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -392.873614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.873614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.873614 (E_RNA) where: Base-Base interactions energy: -185.808 where: short stacking energy: -91.231 Base-Backbone interact. energy: -3.173 local terms energy: -167.892558 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -367.577481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.577481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.577481 (E_RNA) where: Base-Base interactions energy: -167.072 where: short stacking energy: -89.406 Base-Backbone interact. energy: 0.113 local terms energy: -164.618853 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -372.346208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.346208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.146208 (E_RNA) where: Base-Base interactions energy: -162.637 where: short stacking energy: -87.553 Base-Backbone interact. energy: 2.029 local terms energy: -177.538371 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -925.980776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.980776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.980776 (E_RNA) where: Base-Base interactions energy: -587.534 where: short stacking energy: -306.503 Base-Backbone interact. energy: -0.661 local terms energy: -301.785293 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -90.537 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -936.688517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.688517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.488517 (E_RNA) where: Base-Base interactions energy: -587.516 where: short stacking energy: -285.672 Base-Backbone interact. energy: -0.324 local terms energy: -314.648479 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -63.349 flat angles P-C4'-P energy: -47.938 tors. eta vs tors. theta energy: -92.213 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -879.867703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.867703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.867703 (E_RNA) where: Base-Base interactions energy: -551.284 where: short stacking energy: -279.968 Base-Backbone interact. energy: -0.133 local terms energy: -292.450925 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -87.068 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -862.766399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.766399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.766399 (E_RNA) where: Base-Base interactions energy: -527.900 where: short stacking energy: -270.297 Base-Backbone interact. energy: -0.738 local terms energy: -298.128521 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -82.824 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -686.653132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.653132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.653132 (E_RNA) where: Base-Base interactions energy: -406.122 where: short stacking energy: -200.895 Base-Backbone interact. energy: 2.907 local terms energy: -247.437897 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -44.847 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -643.804086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.804086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.804086 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -198.561 Base-Backbone interact. energy: 0.355 local terms energy: -241.654050 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -51.383 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -625.552452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.552452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552452 (E_RNA) where: Base-Base interactions energy: -368.228 where: short stacking energy: -183.324 Base-Backbone interact. energy: 0.979 local terms energy: -222.304190 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -415.020263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.020263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.020263 (E_RNA) where: Base-Base interactions energy: -183.104 where: short stacking energy: -115.759 Base-Backbone interact. energy: -0.718 local terms energy: -195.198908 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -441.280132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.280132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.280132 (E_RNA) where: Base-Base interactions energy: -219.296 where: short stacking energy: -109.877 Base-Backbone interact. energy: -1.219 local terms energy: -184.764987 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -341.197214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.197214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.197214 (E_RNA) where: Base-Base interactions energy: -150.422 where: short stacking energy: -78.362 Base-Backbone interact. energy: -1.046 local terms energy: -153.729355 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: 5.035 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -917.342843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.342843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.342843 (E_RNA) where: Base-Base interactions energy: -575.344 where: short stacking energy: -287.586 Base-Backbone interact. energy: 0.292 local terms energy: -306.290672 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -87.227 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -901.295095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.295095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.095095 (E_RNA) where: Base-Base interactions energy: -567.175 where: short stacking energy: -291.414 Base-Backbone interact. energy: 0.925 local terms energy: -300.845666 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -90.344 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -873.272249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.272249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.072249 (E_RNA) where: Base-Base interactions energy: -563.218 where: short stacking energy: -272.533 Base-Backbone interact. energy: -0.197 local terms energy: -275.656980 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -840.559187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.559187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.559187 (E_RNA) where: Base-Base interactions energy: -538.832 where: short stacking energy: -250.536 Base-Backbone interact. energy: 1.174 local terms energy: -266.901601 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -74.560 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -703.079831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.079831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.079831 (E_RNA) where: Base-Base interactions energy: -459.956 where: short stacking energy: -239.028 Base-Backbone interact. energy: 4.844 local terms energy: -247.968133 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -74.267 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -655.389907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.389907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.389907 (E_RNA) where: Base-Base interactions energy: -396.933 where: short stacking energy: -162.686 Base-Backbone interact. energy: -1.575 local terms energy: -220.882755 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -609.552030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.552030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552030 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -167.165 Base-Backbone interact. energy: 1.917 local terms energy: -219.289707 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -377.304959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.304959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.304959 (E_RNA) where: Base-Base interactions energy: -178.304 where: short stacking energy: -107.672 Base-Backbone interact. energy: -1.811 local terms energy: -161.189749 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -378.037006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.037006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.037006 (E_RNA) where: Base-Base interactions energy: -177.666 where: short stacking energy: -118.369 Base-Backbone interact. energy: 4.618 local terms energy: -168.988836 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -353.100074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.100074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.100074 (E_RNA) where: Base-Base interactions energy: -168.608 where: short stacking energy: -99.766 Base-Backbone interact. energy: 0.563 local terms energy: -149.055571 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: 1.673 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -916.002885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.002885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.002885 (E_RNA) where: Base-Base interactions energy: -579.403 where: short stacking energy: -271.733 Base-Backbone interact. energy: 0.688 local terms energy: -301.287788 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -85.184 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -893.265485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.265485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.265485 (E_RNA) where: Base-Base interactions energy: -565.642 where: short stacking energy: -280.702 Base-Backbone interact. energy: 0.601 local terms energy: -292.223927 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -89.181 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -873.598073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.598073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.598073 (E_RNA) where: Base-Base interactions energy: -552.093 where: short stacking energy: -256.455 Base-Backbone interact. energy: -0.336 local terms energy: -285.168967 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -82.121 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -853.416415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.416415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.416415 (E_RNA) where: Base-Base interactions energy: -533.279 where: short stacking energy: -264.483 Base-Backbone interact. energy: -0.586 local terms energy: -283.552372 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -77.412 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -723.777972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.777972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.777972 (E_RNA) where: Base-Base interactions energy: -482.017 where: short stacking energy: -214.839 Base-Backbone interact. energy: -0.589 local terms energy: -241.172007 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -66.407 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -628.286191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.286191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086191 (E_RNA) where: Base-Base interactions energy: -369.719 where: short stacking energy: -186.450 Base-Backbone interact. energy: -0.107 local terms energy: -224.260210 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -647.908725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.908725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.708725 (E_RNA) where: Base-Base interactions energy: -385.886 where: short stacking energy: -188.225 Base-Backbone interact. energy: -0.513 local terms energy: -227.309069 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -430.765279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.765279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.765279 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -123.729 Base-Backbone interact. energy: -1.274 local terms energy: -198.405634 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -398.219483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.219483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.019483 (E_RNA) where: Base-Base interactions energy: -185.686 where: short stacking energy: -111.106 Base-Backbone interact. energy: 0.733 local terms energy: -179.066481 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -367.186276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.186276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.186276 (E_RNA) where: Base-Base interactions energy: -168.113 where: short stacking energy: -100.460 Base-Backbone interact. energy: -0.405 local terms energy: -162.669027 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: 0.066 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -935.238899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.238899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.238899 (E_RNA) where: Base-Base interactions energy: -586.463 where: short stacking energy: -293.033 Base-Backbone interact. energy: -0.153 local terms energy: -312.622845 where: bonds (distance) C4'-P energy: -63.312 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -911.268090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.268090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.268090 (E_RNA) where: Base-Base interactions energy: -578.378 where: short stacking energy: -282.262 Base-Backbone interact. energy: -0.504 local terms energy: -296.386132 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -80.671 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -879.086618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.086618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.486618 (E_RNA) where: Base-Base interactions energy: -561.417 where: short stacking energy: -283.187 Base-Backbone interact. energy: -0.272 local terms energy: -286.797101 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -84.262 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -824.245466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.245466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.045466 (E_RNA) where: Base-Base interactions energy: -525.361 where: short stacking energy: -244.845 Base-Backbone interact. energy: 1.060 local terms energy: -265.744231 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -719.329705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.329705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.329705 (E_RNA) where: Base-Base interactions energy: -470.377 where: short stacking energy: -222.868 Base-Backbone interact. energy: 0.876 local terms energy: -249.828930 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -63.900 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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -625.713020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.713020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713020 (E_RNA) where: Base-Base interactions energy: -361.546 where: short stacking energy: -181.445 Base-Backbone interact. energy: -0.172 local terms energy: -227.994409 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -607.811374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.811374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811374 (E_RNA) where: Base-Base interactions energy: -367.246 where: short stacking energy: -155.131 Base-Backbone interact. energy: -2.568 local terms energy: -201.997597 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -414.225822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.225822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.225822 (E_RNA) where: Base-Base interactions energy: -193.360 where: short stacking energy: -120.953 Base-Backbone interact. energy: 0.282 local terms energy: -185.148386 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -387.485206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.485206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.485206 (E_RNA) where: Base-Base interactions energy: -178.947 where: short stacking energy: -97.544 Base-Backbone interact. energy: -0.300 local terms energy: -172.238577 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -374.234378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.234378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.234378 (E_RNA) where: Base-Base interactions energy: -175.617 where: short stacking energy: -89.531 Base-Backbone interact. energy: -1.145 local terms energy: -161.472276 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -932.425529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.425529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.425529 (E_RNA) where: Base-Base interactions energy: -580.044 where: short stacking energy: -301.240 Base-Backbone interact. energy: -0.637 local terms energy: -315.744394 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -65.010 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -92.770 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -899.531510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.531510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.531510 (E_RNA) where: Base-Base interactions energy: -560.131 where: short stacking energy: -258.385 Base-Backbone interact. energy: -0.545 local terms energy: -302.856098 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -62.549 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -81.925 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -877.650192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.650192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.650192 (E_RNA) where: Base-Base interactions energy: -546.612 where: short stacking energy: -281.631 Base-Backbone interact. energy: -0.325 local terms energy: -294.713846 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -85.729 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -835.210628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.210628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.210628 (E_RNA) where: Base-Base interactions energy: -523.276 where: short stacking energy: -243.122 Base-Backbone interact. energy: -0.075 local terms energy: -275.859814 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -735.643942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.643942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.643942 (E_RNA) where: Base-Base interactions energy: -473.027 where: short stacking energy: -214.849 Base-Backbone interact. energy: -0.651 local terms energy: -261.966609 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -66.934 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: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -664.667196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.667196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.667196 (E_RNA) where: Base-Base interactions energy: -393.417 where: short stacking energy: -181.805 Base-Backbone interact. energy: -0.331 local terms energy: -234.919929 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -634.329006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.329006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329006 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.762 local terms energy: -206.878049 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -416.476082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.476082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.476082 (E_RNA) where: Base-Base interactions energy: -206.173 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.549 local terms energy: -173.753664 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -371.117500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.117500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.917500 (E_RNA) where: Base-Base interactions energy: -167.665 where: short stacking energy: -89.458 Base-Backbone interact. energy: -0.901 local terms energy: -168.351198 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: -34.200 (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: 105 Temperature: 1.350000 Total energy: -349.211449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.211449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.011449 (E_RNA) where: Base-Base interactions energy: -165.830 where: short stacking energy: -97.839 Base-Backbone interact. energy: 2.473 local terms energy: -151.653779 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -929.758527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.758527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.758527 (E_RNA) where: Base-Base interactions energy: -587.348 where: short stacking energy: -292.111 Base-Backbone interact. energy: 1.123 local terms energy: -307.534025 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -82.966 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -905.376960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.376960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.376960 (E_RNA) where: Base-Base interactions energy: -573.805 where: short stacking energy: -291.489 Base-Backbone interact. energy: -0.413 local terms energy: -295.158272 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -884.410487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.410487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.210487 (E_RNA) where: Base-Base interactions energy: -559.054 where: short stacking energy: -275.248 Base-Backbone interact. energy: -0.261 local terms energy: -290.895400 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -79.897 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -828.330358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.330358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.130358 (E_RNA) where: Base-Base interactions energy: -522.937 where: short stacking energy: -249.470 Base-Backbone interact. energy: -0.066 local terms energy: -271.127353 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -76.810 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -692.804917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.804917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.804917 (E_RNA) where: Base-Base interactions energy: -460.535 where: short stacking energy: -217.998 Base-Backbone interact. energy: -0.526 local terms energy: -231.743866 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -64.230 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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -617.459107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.459107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259107 (E_RNA) where: Base-Base interactions energy: -356.371 where: short stacking energy: -177.965 Base-Backbone interact. energy: 1.471 local terms energy: -228.359398 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. 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: -627.891000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.891000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891000 (E_RNA) where: Base-Base interactions energy: -379.914 where: short stacking energy: -162.303 Base-Backbone interact. energy: -1.119 local terms energy: -210.858137 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -409.720209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.720209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.520209 (E_RNA) where: Base-Base interactions energy: -211.779 where: short stacking energy: -97.249 Base-Backbone interact. energy: -1.481 local terms energy: -162.260631 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -387.813473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.813473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.613473 (E_RNA) where: Base-Base interactions energy: -180.849 where: short stacking energy: -100.130 Base-Backbone interact. energy: 2.103 local terms energy: -174.867870 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -341.569856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.569856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.569856 (E_RNA) where: Base-Base interactions energy: -156.106 where: short stacking energy: -89.504 Base-Backbone interact. energy: 1.351 local terms energy: -150.814740 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: -36.000 (S_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: 107 Temperature: 0.900000 Total energy: -938.894407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.894407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.694407 (E_RNA) where: Base-Base interactions energy: -585.385 where: short stacking energy: -285.520 Base-Backbone interact. energy: -1.209 local terms energy: -318.100762 where: bonds (distance) C4'-P energy: -57.749 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -89.098 Dist. restrs. and SS energy: -34.200 (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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -898.495409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.495409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.495409 (E_RNA) where: Base-Base interactions energy: -563.250 where: short stacking energy: -279.567 Base-Backbone interact. energy: 0.083 local terms energy: -299.327987 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -83.404 Dist. restrs. and SS energy: -36.000 (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: 107 Temperature: 1.000000 Total energy: -887.310060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.310060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.310060 (E_RNA) where: Base-Base interactions energy: -563.396 where: short stacking energy: -280.425 Base-Backbone interact. energy: -1.096 local terms energy: -286.818688 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -843.236621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.236621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.236621 (E_RNA) where: Base-Base interactions energy: -544.708 where: short stacking energy: -265.592 Base-Backbone interact. energy: -0.454 local terms energy: -262.075028 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -690.299881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.299881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.299881 (E_RNA) where: Base-Base interactions energy: -457.353 where: short stacking energy: -221.734 Base-Backbone interact. energy: -0.702 local terms energy: -232.244344 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -59.621 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -674.741550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.741550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.541550 (E_RNA) where: Base-Base interactions energy: -408.331 where: short stacking energy: -193.828 Base-Backbone interact. energy: 0.307 local terms energy: -232.517431 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -584.418948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418948 (E_RNA) where: Base-Base interactions energy: -334.241 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.485 local terms energy: -213.693406 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -393.703002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.703002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.703002 (E_RNA) where: Base-Base interactions energy: -195.931 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.548 local terms energy: -161.223501 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -415.480088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.480088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.480088 (E_RNA) where: Base-Base interactions energy: -197.539 where: short stacking energy: -129.579 Base-Backbone interact. energy: -0.464 local terms energy: -181.476761 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -376.556498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.556498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.756498 (E_RNA) where: Base-Base interactions energy: -189.972 where: short stacking energy: -113.350 Base-Backbone interact. energy: -0.736 local terms energy: -157.048275 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -929.066861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.066861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.066861 (E_RNA) where: Base-Base interactions energy: -586.736 where: short stacking energy: -283.552 Base-Backbone interact. energy: -0.740 local terms energy: -305.590148 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -87.367 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -905.816207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.816207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.816207 (E_RNA) where: Base-Base interactions energy: -578.599 where: short stacking energy: -284.927 Base-Backbone interact. energy: -0.231 local terms energy: -290.986136 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -854.364028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.364028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.364028 (E_RNA) where: Base-Base interactions energy: -533.098 where: short stacking energy: -275.522 Base-Backbone interact. energy: -1.155 local terms energy: -284.110651 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -65.103 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -78.901 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -833.469856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.469856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.469856 (E_RNA) where: Base-Base interactions energy: -541.956 where: short stacking energy: -243.993 Base-Backbone interact. energy: -0.560 local terms energy: -254.953986 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -692.437736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.437736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.437736 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -190.412 Base-Backbone interact. energy: -2.103 local terms energy: -221.195782 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -652.605019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.605019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.605019 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -205.214 Base-Backbone interact. energy: -0.095 local terms energy: -236.826550 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -44.611 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: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -614.669812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.669812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.669812 (E_RNA) where: Base-Base interactions energy: -354.883 where: short stacking energy: -175.167 Base-Backbone interact. energy: -0.675 local terms energy: -223.112412 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -400.766327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.766327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.566327 (E_RNA) where: Base-Base interactions energy: -195.339 where: short stacking energy: -116.729 Base-Backbone interact. energy: -0.868 local terms energy: -170.359310 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -419.055184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.055184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.055184 (E_RNA) where: Base-Base interactions energy: -215.466 where: short stacking energy: -131.448 Base-Backbone interact. energy: 0.514 local terms energy: -168.103069 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -380.174106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.174106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.174106 (E_RNA) where: Base-Base interactions energy: -164.400 where: short stacking energy: -90.981 Base-Backbone interact. energy: -0.220 local terms energy: -179.554371 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: -36.000 (S_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: 109 Temperature: 0.900000 Total energy: -933.120243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.120243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.920243 (E_RNA) where: Base-Base interactions energy: -599.644 where: short stacking energy: -280.996 Base-Backbone interact. energy: -0.548 local terms energy: -298.727643 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -90.639 Dist. restrs. and SS energy: -34.200 (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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -916.406153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.406153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.406153 (E_RNA) where: Base-Base interactions energy: -572.740 where: short stacking energy: -272.383 Base-Backbone interact. energy: -0.605 local terms energy: -307.060422 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -86.491 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -864.777512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.777512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.777512 (E_RNA) where: Base-Base interactions energy: -543.625 where: short stacking energy: -262.269 Base-Backbone interact. energy: -0.678 local terms energy: -284.473795 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -81.935 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -856.210020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.210020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.210020 (E_RNA) where: Base-Base interactions energy: -535.009 where: short stacking energy: -249.608 Base-Backbone interact. energy: -0.808 local terms energy: -284.393068 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -79.882 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -679.468763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.468763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.468763 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -191.417 Base-Backbone interact. energy: -0.885 local terms energy: -216.927500 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -672.656621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.656621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.656621 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -208.930 Base-Backbone interact. energy: -1.450 local terms energy: -228.557254 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -52.745 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: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -620.386762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.386762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386762 (E_RNA) where: Base-Base interactions energy: -378.711 where: short stacking energy: -176.388 Base-Backbone interact. energy: -0.032 local terms energy: -205.643866 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -405.839861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.839861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.639861 (E_RNA) where: Base-Base interactions energy: -185.973 where: short stacking energy: -102.837 Base-Backbone interact. energy: 0.326 local terms energy: -185.992973 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -377.022131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.022131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.022131 (E_RNA) where: Base-Base interactions energy: -168.011 where: short stacking energy: -89.420 Base-Backbone interact. energy: 2.004 local terms energy: -175.014948 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -383.842092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.842092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.842092 (E_RNA) where: Base-Base interactions energy: -191.436 where: short stacking energy: -85.354 Base-Backbone interact. energy: 0.401 local terms energy: -156.806223 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: -36.000 (S_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: 110 Temperature: 0.900000 Total energy: -941.368500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.368500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.368500 (E_RNA) where: Base-Base interactions energy: -602.494 where: short stacking energy: -298.527 Base-Backbone interact. energy: -0.137 local terms energy: -302.738141 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -89.425 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -888.126864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.126864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.126864 (E_RNA) where: Base-Base interactions energy: -566.790 where: short stacking energy: -278.321 Base-Backbone interact. energy: -0.625 local terms energy: -284.711730 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -80.068 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -877.596439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.596439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.596439 (E_RNA) where: Base-Base interactions energy: -560.493 where: short stacking energy: -270.847 Base-Backbone interact. energy: -0.256 local terms energy: -280.848260 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -80.493 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -845.486499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.486499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.486499 (E_RNA) where: Base-Base interactions energy: -532.088 where: short stacking energy: -252.142 Base-Backbone interact. energy: -1.133 local terms energy: -276.265126 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -78.192 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -695.284834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.284834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.284834 (E_RNA) where: Base-Base interactions energy: -410.372 where: short stacking energy: -184.106 Base-Backbone interact. energy: -1.966 local terms energy: -246.946226 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -649.979640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.979640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.979640 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -206.518 Base-Backbone interact. energy: -0.249 local terms energy: -226.819325 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -44.979 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -622.977351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.977351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777351 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -172.592 Base-Backbone interact. energy: 0.580 local terms energy: -229.065202 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -399.939009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.939009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.939009 (E_RNA) where: Base-Base interactions energy: -176.822 where: short stacking energy: -97.803 Base-Backbone interact. energy: -1.235 local terms energy: -185.882021 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -380.032023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.032023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.032023 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.611 local terms energy: -162.293604 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -368.554506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.554506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.554506 (E_RNA) where: Base-Base interactions energy: -183.499 where: short stacking energy: -102.181 Base-Backbone interact. energy: 4.666 local terms energy: -153.720867 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: -36.000 (S_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: 111 Temperature: 0.900000 Total energy: -935.128641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.128641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.928641 (E_RNA) where: Base-Base interactions energy: -588.590 where: short stacking energy: -288.018 Base-Backbone interact. energy: 0.082 local terms energy: -312.420944 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -92.289 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -880.836609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.836609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.836609 (E_RNA) where: Base-Base interactions energy: -567.020 where: short stacking energy: -280.625 Base-Backbone interact. energy: -0.424 local terms energy: -277.391952 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -79.224 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -847.413744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.413744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.213744 (E_RNA) where: Base-Base interactions energy: -534.315 where: short stacking energy: -262.044 Base-Backbone interact. energy: -0.173 local terms energy: -278.726121 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -73.727 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -826.882124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.882124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.682124 (E_RNA) where: Base-Base interactions energy: -522.113 where: short stacking energy: -253.814 Base-Backbone interact. energy: -0.603 local terms energy: -269.965819 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -719.497212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.497212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.497212 (E_RNA) where: Base-Base interactions energy: -446.258 where: short stacking energy: -177.174 Base-Backbone interact. energy: 1.695 local terms energy: -238.933723 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -619.693118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.693118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.693118 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -178.993 Base-Backbone interact. energy: -1.337 local terms energy: -226.060126 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -33.814 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -634.109559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.109559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109559 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -183.395 Base-Backbone interact. energy: -1.321 local terms energy: -235.920303 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -410.768333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.768333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.568333 (E_RNA) where: Base-Base interactions energy: -202.843 where: short stacking energy: -110.188 Base-Backbone interact. energy: 0.308 local terms energy: -174.033142 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -411.941174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.941174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.741174 (E_RNA) where: Base-Base interactions energy: -216.973 where: short stacking energy: -96.535 Base-Backbone interact. energy: 2.222 local terms energy: -162.989580 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: -34.200 (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: 111 Temperature: 1.350000 Total energy: -346.347784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.347784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.347784 (E_RNA) where: Base-Base interactions energy: -165.902 where: short stacking energy: -99.833 Base-Backbone interact. energy: -1.865 local terms energy: -142.581306 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: -36.000 (S_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: -948.746199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.746199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.746199 (E_RNA) where: Base-Base interactions energy: -600.406 where: short stacking energy: -309.836 Base-Backbone interact. energy: -0.076 local terms energy: -312.263796 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -65.568 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -93.763 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -870.534550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.534550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.534550 (E_RNA) where: Base-Base interactions energy: -548.405 where: short stacking energy: -258.062 Base-Backbone interact. energy: -1.120 local terms energy: -285.010004 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -77.831 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -872.449445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.449445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.449445 (E_RNA) where: Base-Base interactions energy: -551.886 where: short stacking energy: -278.873 Base-Backbone interact. energy: -1.035 local terms energy: -283.528216 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -86.252 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -862.434278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.434278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.434278 (E_RNA) where: Base-Base interactions energy: -544.913 where: short stacking energy: -258.209 Base-Backbone interact. energy: -1.157 local terms energy: -280.363716 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -688.737017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.737017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.737017 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -202.780 Base-Backbone interact. energy: -1.098 local terms energy: -227.230228 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -618.074763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.074763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.074763 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -189.466 Base-Backbone interact. energy: -1.659 local terms energy: -214.299740 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -48.724 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: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -631.577103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.577103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.177103 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.696 local terms energy: -225.612606 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -380.413553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.413553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.413553 (E_RNA) where: Base-Base interactions energy: -168.161 where: short stacking energy: -98.775 Base-Backbone interact. energy: 0.524 local terms energy: -176.777083 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -396.764928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.564928 (E_RNA) where: Base-Base interactions energy: -186.185 where: short stacking energy: -101.994 Base-Backbone interact. energy: -0.175 local terms energy: -176.205126 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: -34.200 (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: 112 Temperature: 1.350000 Total energy: -418.193804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.193804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.993804 (E_RNA) where: Base-Base interactions energy: -215.849 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.140 local terms energy: -168.005182 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -926.159806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.159806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.959806 (E_RNA) where: Base-Base interactions energy: -587.142 where: short stacking energy: -284.173 Base-Backbone interact. energy: -1.057 local terms energy: -303.761017 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -66.830 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -86.014 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -893.268907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.268907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.268907 (E_RNA) where: Base-Base interactions energy: -563.896 where: short stacking energy: -269.232 Base-Backbone interact. energy: -0.246 local terms energy: -293.127708 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -79.898 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -863.784030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.784030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.584030 (E_RNA) where: Base-Base interactions energy: -548.045 where: short stacking energy: -278.594 Base-Backbone interact. energy: -0.164 local terms energy: -281.375251 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -79.860 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -837.843970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.843970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.643970 (E_RNA) where: Base-Base interactions energy: -529.751 where: short stacking energy: -241.862 Base-Backbone interact. energy: -0.814 local terms energy: -273.078966 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -707.002652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.002652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.802652 (E_RNA) where: Base-Base interactions energy: -440.455 where: short stacking energy: -205.087 Base-Backbone interact. energy: -0.249 local terms energy: -232.098771 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: -34.200 (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: 113 Temperature: 1.150000 Total energy: -695.251946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.251946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.251946 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -218.889 Base-Backbone interact. energy: -1.085 local terms energy: -242.305667 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -607.665919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.665919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.665919 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -186.412 Base-Backbone interact. energy: 1.140 local terms energy: -207.162577 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -40.160 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: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -436.653209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.653209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.653209 (E_RNA) where: Base-Base interactions energy: -207.229 where: short stacking energy: -119.311 Base-Backbone interact. energy: 2.969 local terms energy: -196.393245 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -403.203261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.203261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.203261 (E_RNA) where: Base-Base interactions energy: -196.024 where: short stacking energy: -114.648 Base-Backbone interact. energy: 0.546 local terms energy: -171.725445 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -12.695 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -402.527307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.527307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.527307 (E_RNA) where: Base-Base interactions energy: -207.825 where: short stacking energy: -103.602 Base-Backbone interact. energy: 0.682 local terms energy: -159.384265 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: -36.000 (S_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: 114 Temperature: 0.900000 Total energy: -936.040390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.040390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.040390 (E_RNA) where: Base-Base interactions energy: -588.949 where: short stacking energy: -293.239 Base-Backbone interact. energy: 1.993 local terms energy: -313.084111 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -94.875 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -878.694409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.694409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.694409 (E_RNA) where: Base-Base interactions energy: -548.461 where: short stacking energy: -263.933 Base-Backbone interact. energy: -0.064 local terms energy: -294.169730 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -65.161 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -77.630 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -881.751073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.751073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.751073 (E_RNA) where: Base-Base interactions energy: -553.939 where: short stacking energy: -268.806 Base-Backbone interact. energy: -0.169 local terms energy: -291.643197 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -827.988506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.988506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.988506 (E_RNA) where: Base-Base interactions energy: -517.358 where: short stacking energy: -247.773 Base-Backbone interact. energy: -0.156 local terms energy: -274.474099 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -82.057 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -680.973522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.973522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.973522 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -200.239 Base-Backbone interact. energy: 4.385 local terms energy: -227.863098 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -698.956527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.956527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.956527 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -233.273 Base-Backbone interact. energy: -0.759 local terms energy: -229.461184 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -568.113155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.113155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.113155 (E_RNA) where: Base-Base interactions energy: -367.486 where: short stacking energy: -175.825 Base-Backbone interact. energy: 1.494 local terms energy: -202.121283 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -36.501 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: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -407.182426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.182426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.982426 (E_RNA) where: Base-Base interactions energy: -188.939 where: short stacking energy: -96.746 Base-Backbone interact. energy: 0.327 local terms energy: -184.370132 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -391.259891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.259891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.259891 (E_RNA) where: Base-Base interactions energy: -175.069 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.854 local terms energy: -179.336988 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -357.025618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.025618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.025618 (E_RNA) where: Base-Base interactions energy: -148.105 where: short stacking energy: -72.665 Base-Backbone interact. energy: 3.971 local terms energy: -176.891951 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: -36.000 (S_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: 115 Temperature: 0.900000 Total energy: -927.427114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.427114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.427114 (E_RNA) where: Base-Base interactions energy: -587.728 where: short stacking energy: -287.617 Base-Backbone interact. energy: -0.255 local terms energy: -303.443430 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -66.739 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -89.520 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -886.629998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.629998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.429998 (E_RNA) where: Base-Base interactions energy: -561.617 where: short stacking energy: -262.461 Base-Backbone interact. energy: -0.136 local terms energy: -290.677531 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -79.873 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -869.645840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.645840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.645840 (E_RNA) where: Base-Base interactions energy: -536.745 where: short stacking energy: -254.111 Base-Backbone interact. energy: -0.760 local terms energy: -296.141208 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -82.828 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -849.889293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.889293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.889293 (E_RNA) where: Base-Base interactions energy: -520.596 where: short stacking energy: -274.451 Base-Backbone interact. energy: -0.714 local terms energy: -292.578897 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -87.519 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -711.279747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.279747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.279747 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -197.757 Base-Backbone interact. energy: -2.073 local terms energy: -247.907410 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -692.446081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.446081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.446081 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -198.921 Base-Backbone interact. energy: -1.154 local terms energy: -235.584933 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -607.270257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.270257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.270257 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -183.352 Base-Backbone interact. energy: -1.260 local terms energy: -209.762606 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -43.795 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -386.081326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.081326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.081326 (E_RNA) where: Base-Base interactions energy: -173.676 where: short stacking energy: -109.460 Base-Backbone interact. energy: -1.108 local terms energy: -175.297332 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -398.764735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.764735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.764735 (E_RNA) where: Base-Base interactions energy: -165.779 where: short stacking energy: -96.070 Base-Backbone interact. energy: 1.861 local terms energy: -198.846265 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -374.534545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.534545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.534545 (E_RNA) where: Base-Base interactions energy: -169.276 where: short stacking energy: -109.313 Base-Backbone interact. energy: 1.219 local terms energy: -170.477422 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: -36.000 (S_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: -948.073740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.073740 (E_RNA) where: Base-Base interactions energy: -595.667 where: short stacking energy: -302.832 Base-Backbone interact. energy: -0.132 local terms energy: -316.274603 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -99.020 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -890.188369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.188369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.188369 (E_RNA) where: Base-Base interactions energy: -558.734 where: short stacking energy: -263.950 Base-Backbone interact. energy: 0.273 local terms energy: -295.727151 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -45.774 tors. eta vs tors. theta energy: -79.045 Dist. restrs. and SS energy: -36.000 (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: 116 Temperature: 1.000000 Total energy: -859.900396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.900396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.900396 (E_RNA) where: Base-Base interactions energy: -526.885 where: short stacking energy: -266.401 Base-Backbone interact. energy: -0.815 local terms energy: -296.201045 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -85.725 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -868.842553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.842553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.842553 (E_RNA) where: Base-Base interactions energy: -565.055 where: short stacking energy: -259.542 Base-Backbone interact. energy: -1.212 local terms energy: -266.575764 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -74.978 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -701.450720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.450720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.250720 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -205.142 Base-Backbone interact. energy: -0.096 local terms energy: -242.053245 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: -34.200 (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: 116 Temperature: 1.150000 Total energy: -665.511859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.511859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.511859 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -189.691 Base-Backbone interact. energy: -0.974 local terms energy: -216.211769 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -585.298358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.298358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298358 (E_RNA) where: Base-Base interactions energy: -372.032 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.243 local terms energy: -213.022937 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -35.911 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -412.762168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.762168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.362168 (E_RNA) where: Base-Base interactions energy: -190.090 where: short stacking energy: -100.045 Base-Backbone interact. energy: 2.085 local terms energy: -192.357505 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -514.315362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.315362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.115362 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -124.201 Base-Backbone interact. energy: 0.582 local terms energy: -206.931850 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -371.345716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.345716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.345716 (E_RNA) where: Base-Base interactions energy: -190.232 where: short stacking energy: -96.144 Base-Backbone interact. energy: -0.897 local terms energy: -144.216951 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: -36.000 (S_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: -937.877602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.877602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.877602 (E_RNA) where: Base-Base interactions energy: -597.319 where: short stacking energy: -306.052 Base-Backbone interact. energy: -0.432 local terms energy: -304.127261 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -90.945 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -900.170680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.170680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.170680 (E_RNA) where: Base-Base interactions energy: -562.058 where: short stacking energy: -283.478 Base-Backbone interact. energy: -0.232 local terms energy: -301.879990 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -83.793 Dist. restrs. and SS energy: -36.000 (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: 117 Temperature: 1.000000 Total energy: -883.070878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.070878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.070878 (E_RNA) where: Base-Base interactions energy: -554.014 where: short stacking energy: -274.937 Base-Backbone interact. energy: -0.538 local terms energy: -292.517887 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -86.896 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -806.940918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.940918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.940918 (E_RNA) where: Base-Base interactions energy: -499.505 where: short stacking energy: -244.895 Base-Backbone interact. energy: -0.173 local terms energy: -271.262732 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -764.217049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.217049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.217049 (E_RNA) where: Base-Base interactions energy: -466.902 where: short stacking energy: -225.275 Base-Backbone interact. energy: -0.204 local terms energy: -261.111815 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -66.417 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -635.862488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.862488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.862488 (E_RNA) where: Base-Base interactions energy: -377.420 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.771 local terms energy: -221.671328 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -610.972360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.972360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.972360 (E_RNA) where: Base-Base interactions energy: -378.176 where: short stacking energy: -177.278 Base-Backbone interact. energy: -0.745 local terms energy: -232.051729 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -47.051 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: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -514.616648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.616648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.416648 (E_RNA) where: Base-Base interactions energy: -266.078 where: short stacking energy: -142.501 Base-Backbone interact. energy: -1.062 local terms energy: -213.276441 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -406.310425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.310425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.310425 (E_RNA) where: Base-Base interactions energy: -180.621 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.845 local terms energy: -188.844723 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -361.658468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.658468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.458468 (E_RNA) where: Base-Base interactions energy: -170.923 where: short stacking energy: -100.128 Base-Backbone interact. energy: -2.011 local terms energy: -154.524564 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -907.257709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.257709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.057709 (E_RNA) where: Base-Base interactions energy: -574.858 where: short stacking energy: -284.230 Base-Backbone interact. energy: -1.456 local terms energy: -296.743272 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -47.239 tors. eta vs tors. theta energy: -83.195 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -902.653066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.653066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.653066 (E_RNA) where: Base-Base interactions energy: -567.203 where: short stacking energy: -295.338 Base-Backbone interact. energy: -0.811 local terms energy: -298.638730 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -87.878 Dist. restrs. and SS energy: -36.000 (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: 118 Temperature: 1.000000 Total energy: -877.876154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.876154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.876154 (E_RNA) where: Base-Base interactions energy: -541.557 where: short stacking energy: -275.028 Base-Backbone interact. energy: -0.027 local terms energy: -300.292495 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -89.147 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -807.550900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.550900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.550900 (E_RNA) where: Base-Base interactions energy: -490.897 where: short stacking energy: -253.128 Base-Backbone interact. energy: 0.233 local terms energy: -280.887771 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -80.714 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -723.061429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.061429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.061429 (E_RNA) where: Base-Base interactions energy: -461.141 where: short stacking energy: -216.264 Base-Backbone interact. energy: 0.299 local terms energy: -226.218887 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -649.181293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.181293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.181293 (E_RNA) where: Base-Base interactions energy: -367.987 where: short stacking energy: -190.952 Base-Backbone interact. energy: 0.544 local terms energy: -245.737788 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -621.681179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.681179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.681179 (E_RNA) where: Base-Base interactions energy: -387.459 where: short stacking energy: -185.461 Base-Backbone interact. energy: 0.672 local terms energy: -234.895061 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -51.157 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: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -516.865458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.865458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.865458 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -137.643 Base-Backbone interact. energy: 2.674 local terms energy: -201.246160 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -387.573039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.573039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.573039 (E_RNA) where: Base-Base interactions energy: -193.302 where: short stacking energy: -91.880 Base-Backbone interact. energy: -0.813 local terms energy: -157.458012 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -377.086588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.086588 (E_RNA) where: Base-Base interactions energy: -180.556 where: short stacking energy: -90.184 Base-Backbone interact. energy: -1.788 local terms energy: -158.742304 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -898.425902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.425902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.225902 (E_RNA) where: Base-Base interactions energy: -565.854 where: short stacking energy: -284.380 Base-Backbone interact. energy: 0.217 local terms energy: -298.588477 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -88.033 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -913.920021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.920021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.920021 (E_RNA) where: Base-Base interactions energy: -569.619 where: short stacking energy: -293.239 Base-Backbone interact. energy: 0.440 local terms energy: -308.741432 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -95.619 Dist. restrs. and SS energy: -36.000 (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: 119 Temperature: 1.000000 Total energy: -858.756384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.756384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.556384 (E_RNA) where: Base-Base interactions energy: -548.618 where: short stacking energy: -275.617 Base-Backbone interact. energy: -0.310 local terms energy: -275.628449 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -796.715375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.715375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.715375 (E_RNA) where: Base-Base interactions energy: -506.163 where: short stacking energy: -223.338 Base-Backbone interact. energy: -0.884 local terms energy: -253.668149 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -731.934687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.934687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.734687 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -203.444 Base-Backbone interact. energy: -1.399 local terms energy: -256.840186 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: -34.200 (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: 119 Temperature: 1.150000 Total energy: -648.126729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.126729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.126729 (E_RNA) where: Base-Base interactions energy: -387.611 where: short stacking energy: -181.065 Base-Backbone interact. energy: -0.253 local terms energy: -224.262311 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -64.009 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -574.129860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129860 (E_RNA) where: Base-Base interactions energy: -358.903 where: short stacking energy: -182.901 Base-Backbone interact. energy: -0.385 local terms energy: -214.842169 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -49.307 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: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -436.809138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.809138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.809138 (E_RNA) where: Base-Base interactions energy: -199.519 where: short stacking energy: -102.668 Base-Backbone interact. energy: 0.317 local terms energy: -201.606898 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -507.699052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.699052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.699052 (E_RNA) where: Base-Base interactions energy: -270.521 where: short stacking energy: -120.857 Base-Backbone interact. energy: 0.189 local terms energy: -201.366616 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -410.679928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.679928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.479928 (E_RNA) where: Base-Base interactions energy: -180.745 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.310 local terms energy: -195.424317 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -901.776923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.776923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.776923 (E_RNA) where: Base-Base interactions energy: -576.297 where: short stacking energy: -277.604 Base-Backbone interact. energy: 3.682 local terms energy: -293.162276 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -80.188 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -895.411907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.411907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.411907 (E_RNA) where: Base-Base interactions energy: -562.902 where: short stacking energy: -265.213 Base-Backbone interact. energy: 0.635 local terms energy: -297.144381 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -44.484 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: -36.000 (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: 120 Temperature: 1.000000 Total energy: -834.241342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.241342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.241342 (E_RNA) where: Base-Base interactions energy: -520.216 where: short stacking energy: -270.511 Base-Backbone interact. energy: -0.747 local terms energy: -277.278586 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -837.980389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.980389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.980389 (E_RNA) where: Base-Base interactions energy: -542.017 where: short stacking energy: -246.743 Base-Backbone interact. energy: 0.335 local terms energy: -260.298944 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -71.670 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -710.702633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.702633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.702633 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -204.425 Base-Backbone interact. energy: -0.532 local terms energy: -249.451238 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -61.546 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -633.511885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.511885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.511885 (E_RNA) where: Base-Base interactions energy: -366.003 where: short stacking energy: -179.776 Base-Backbone interact. energy: -0.414 local terms energy: -231.095259 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -584.277613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.277613 (E_RNA) where: Base-Base interactions energy: -363.499 where: short stacking energy: -177.825 Base-Backbone interact. energy: 0.091 local terms energy: -220.869982 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -41.463 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -409.567752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.567752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.567752 (E_RNA) where: Base-Base interactions energy: -198.242 where: short stacking energy: -125.498 Base-Backbone interact. energy: 6.083 local terms energy: -181.408440 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -473.263285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.263285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.263285 (E_RNA) where: Base-Base interactions energy: -247.764 where: short stacking energy: -116.919 Base-Backbone interact. energy: -1.599 local terms energy: -187.900631 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -364.450869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.450869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.450869 (E_RNA) where: Base-Base interactions energy: -154.656 where: short stacking energy: -96.528 Base-Backbone interact. energy: -0.821 local terms energy: -172.974114 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -911.729606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.729606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.729606 (E_RNA) where: Base-Base interactions energy: -569.527 where: short stacking energy: -279.058 Base-Backbone interact. energy: 0.324 local terms energy: -306.527257 where: bonds (distance) C4'-P energy: -63.837 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -87.332 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -880.660403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.660403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.460403 (E_RNA) where: Base-Base interactions energy: -558.635 where: short stacking energy: -276.850 Base-Backbone interact. energy: -1.247 local terms energy: -286.577798 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -832.771956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.771956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.771956 (E_RNA) where: Base-Base interactions energy: -522.364 where: short stacking energy: -247.796 Base-Backbone interact. energy: -0.669 local terms energy: -273.739482 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -61.691 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -74.859 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -842.600328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.600328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.600328 (E_RNA) where: Base-Base interactions energy: -521.599 where: short stacking energy: -247.576 Base-Backbone interact. energy: 0.272 local terms energy: -285.273487 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -82.462 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -734.417741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.417741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.417741 (E_RNA) where: Base-Base interactions energy: -458.487 where: short stacking energy: -216.480 Base-Backbone interact. energy: 0.840 local terms energy: -240.770371 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -620.580135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.580135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.580135 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -204.760 Base-Backbone interact. energy: -1.588 local terms energy: -210.703122 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -46.753 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: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -597.754824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.754824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.754824 (E_RNA) where: Base-Base interactions energy: -350.075 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.717 local terms energy: -210.963144 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -404.902643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.902643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.702643 (E_RNA) where: Base-Base interactions energy: -195.554 where: short stacking energy: -104.037 Base-Backbone interact. energy: -0.719 local terms energy: -174.430037 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -442.680170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.680170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.080170 (E_RNA) where: Base-Base interactions energy: -221.168 where: short stacking energy: -101.297 Base-Backbone interact. energy: 0.333 local terms energy: -191.245394 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -381.192577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.192577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.192577 (E_RNA) where: Base-Base interactions energy: -178.786 where: short stacking energy: -106.266 Base-Backbone interact. energy: -0.493 local terms energy: -165.914276 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -923.112390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.112390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.112390 (E_RNA) where: Base-Base interactions energy: -590.795 where: short stacking energy: -284.087 Base-Backbone interact. energy: -0.831 local terms energy: -295.486978 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -67.437 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -84.914 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -885.706087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.706087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.706087 (E_RNA) where: Base-Base interactions energy: -559.737 where: short stacking energy: -275.506 Base-Backbone interact. energy: -0.049 local terms energy: -289.920232 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -845.389889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.389889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.389889 (E_RNA) where: Base-Base interactions energy: -511.963 where: short stacking energy: -257.878 Base-Backbone interact. energy: 1.513 local terms energy: -298.940303 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -79.374 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -815.400231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.400231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.400231 (E_RNA) where: Base-Base interactions energy: -501.981 where: short stacking energy: -256.213 Base-Backbone interact. energy: -0.170 local terms energy: -277.248943 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -70.433 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -755.884663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.884663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.484663 (E_RNA) where: Base-Base interactions energy: -487.713 where: short stacking energy: -224.486 Base-Backbone interact. energy: 4.795 local terms energy: -240.566492 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -659.525653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.525653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.525653 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -208.742 Base-Backbone interact. energy: 1.035 local terms energy: -228.186251 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -52.898 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: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -622.102431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.102431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102431 (E_RNA) where: Base-Base interactions energy: -364.439 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.330 local terms energy: -221.333527 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -410.948702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.948702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.948702 (E_RNA) where: Base-Base interactions energy: -204.957 where: short stacking energy: -104.144 Base-Backbone interact. energy: -1.360 local terms energy: -168.631810 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -473.576917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.576917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.576917 (E_RNA) where: Base-Base interactions energy: -258.090 where: short stacking energy: -122.080 Base-Backbone interact. energy: 4.067 local terms energy: -183.554491 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -372.110200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.110200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.110200 (E_RNA) where: Base-Base interactions energy: -164.729 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.775 local terms energy: -170.606987 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -922.157616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.157616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.157616 (E_RNA) where: Base-Base interactions energy: -589.926 where: short stacking energy: -287.348 Base-Backbone interact. energy: -0.499 local terms energy: -295.732674 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -880.004892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.004892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.804892 (E_RNA) where: Base-Base interactions energy: -555.306 where: short stacking energy: -281.538 Base-Backbone interact. energy: -1.655 local terms energy: -288.843328 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -79.743 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -862.230388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.230388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.230388 (E_RNA) where: Base-Base interactions energy: -537.462 where: short stacking energy: -275.022 Base-Backbone interact. energy: -0.066 local terms energy: -288.701948 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -813.656578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.656578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.656578 (E_RNA) where: Base-Base interactions energy: -521.973 where: short stacking energy: -253.884 Base-Backbone interact. energy: -0.408 local terms energy: -255.275608 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -741.340530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.340530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.340530 (E_RNA) where: Base-Base interactions energy: -450.625 where: short stacking energy: -192.534 Base-Backbone interact. energy: -0.790 local terms energy: -253.926029 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -633.903402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.903402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.703402 (E_RNA) where: Base-Base interactions energy: -378.028 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.591 local terms energy: -221.084208 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: -34.200 (S_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: -613.594249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.594249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.594249 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -193.747 Base-Backbone interact. energy: -1.332 local terms energy: -232.004058 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -45.581 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: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -498.773338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.773338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.573338 (E_RNA) where: Base-Base interactions energy: -266.744 where: short stacking energy: -130.476 Base-Backbone interact. energy: -1.852 local terms energy: -195.977771 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -379.131839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.131839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.931839 (E_RNA) where: Base-Base interactions energy: -165.296 where: short stacking energy: -93.326 Base-Backbone interact. energy: 4.561 local terms energy: -184.197427 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -364.631550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.631550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.631550 (E_RNA) where: Base-Base interactions energy: -170.214 where: short stacking energy: -107.930 Base-Backbone interact. energy: 4.943 local terms energy: -163.360381 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: -36.000 (S_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: 124 Temperature: 0.900000 Total energy: -930.999417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.999417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.799417 (E_RNA) where: Base-Base interactions energy: -598.334 where: short stacking energy: -270.392 Base-Backbone interact. energy: -0.609 local terms energy: -297.855747 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -46.031 tors. eta vs tors. theta energy: -84.056 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -876.866199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.866199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.866199 (E_RNA) where: Base-Base interactions energy: -553.922 where: short stacking energy: -280.366 Base-Backbone interact. energy: -0.569 local terms energy: -286.375774 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -867.363804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.363804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.363804 (E_RNA) where: Base-Base interactions energy: -537.779 where: short stacking energy: -278.004 Base-Backbone interact. energy: -0.776 local terms energy: -292.808552 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -83.110 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -800.710038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.710038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.710038 (E_RNA) where: Base-Base interactions energy: -499.919 where: short stacking energy: -238.373 Base-Backbone interact. energy: -0.092 local terms energy: -264.699355 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -739.364649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.364649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.364649 (E_RNA) where: Base-Base interactions energy: -453.442 where: short stacking energy: -235.117 Base-Backbone interact. energy: -0.915 local terms energy: -249.007537 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -630.955947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.955947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555947 (E_RNA) where: Base-Base interactions energy: -363.034 where: short stacking energy: -176.337 Base-Backbone interact. energy: 0.494 local terms energy: -236.016647 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: -32.400 (S_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: -633.665229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.665229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.665229 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -212.275 Base-Backbone interact. energy: -1.852 local terms energy: -231.555486 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -50.713 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: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -505.485796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.485796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.085796 (E_RNA) where: Base-Base interactions energy: -288.091 where: short stacking energy: -154.864 Base-Backbone interact. energy: -1.355 local terms energy: -183.640510 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -387.315931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.315931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.315931 (E_RNA) where: Base-Base interactions energy: -179.728 where: short stacking energy: -93.075 Base-Backbone interact. energy: 3.737 local terms energy: -175.325324 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -336.693016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.693016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.293016 (E_RNA) where: Base-Base interactions energy: -147.120 where: short stacking energy: -76.370 Base-Backbone interact. energy: 2.478 local terms energy: -159.651112 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -933.971548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.971548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.771548 (E_RNA) where: Base-Base interactions energy: -586.536 where: short stacking energy: -289.166 Base-Backbone interact. energy: -1.087 local terms energy: -312.148419 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -90.537 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -863.825762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.825762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.625762 (E_RNA) where: Base-Base interactions energy: -537.538 where: short stacking energy: -268.635 Base-Backbone interact. energy: -0.230 local terms energy: -291.857334 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -81.531 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -859.402326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.402326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.402326 (E_RNA) where: Base-Base interactions energy: -542.539 where: short stacking energy: -247.970 Base-Backbone interact. energy: -0.247 local terms energy: -280.616667 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -772.346173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.346173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.346173 (E_RNA) where: Base-Base interactions energy: -474.338 where: short stacking energy: -238.503 Base-Backbone interact. energy: -0.267 local terms energy: -261.741946 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -724.026633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.026633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.826633 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -202.196 Base-Backbone interact. energy: -1.461 local terms energy: -249.966832 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: -34.200 (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: 125 Temperature: 1.150000 Total energy: -635.786301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.786301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586301 (E_RNA) where: Base-Base interactions energy: -378.948 where: short stacking energy: -184.966 Base-Backbone interact. energy: -1.260 local terms energy: -221.378484 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: -34.200 (S_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: -614.473025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.473025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.473025 (E_RNA) where: Base-Base interactions energy: -375.245 where: short stacking energy: -180.726 Base-Backbone interact. energy: -1.992 local terms energy: -237.236068 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -53.175 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -475.282495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.282495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.282495 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -133.916 Base-Backbone interact. energy: 0.661 local terms energy: -185.303609 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -396.799366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.799366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.799366 (E_RNA) where: Base-Base interactions energy: -181.703 where: short stacking energy: -101.812 Base-Backbone interact. energy: -0.949 local terms energy: -178.147760 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -360.017876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.017876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.017876 (E_RNA) where: Base-Base interactions energy: -171.954 where: short stacking energy: -92.309 Base-Backbone interact. energy: -0.736 local terms energy: -151.327888 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: -36.000 (S_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: 126 Temperature: 0.900000 Total energy: -910.660414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.660414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.660414 (E_RNA) where: Base-Base interactions energy: -578.002 where: short stacking energy: -269.188 Base-Backbone interact. energy: 0.752 local terms energy: -297.410913 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -87.741 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -879.629299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.629299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.629299 (E_RNA) where: Base-Base interactions energy: -556.389 where: short stacking energy: -283.465 Base-Backbone interact. energy: -0.113 local terms energy: -287.127405 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -62.239 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -88.313 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -885.270433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.270433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.270433 (E_RNA) where: Base-Base interactions energy: -566.296 where: short stacking energy: -266.883 Base-Backbone interact. energy: -0.604 local terms energy: -282.371117 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -45.857 tors. eta vs tors. theta energy: -79.151 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -784.096109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.096109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.096109 (E_RNA) where: Base-Base interactions energy: -478.288 where: short stacking energy: -227.725 Base-Backbone interact. energy: -0.901 local terms energy: -268.906458 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -65.506 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -764.080600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.080600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.080600 (E_RNA) where: Base-Base interactions energy: -487.840 where: short stacking energy: -234.650 Base-Backbone interact. energy: -0.812 local terms energy: -239.428878 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -65.758 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -631.265118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.265118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.065118 (E_RNA) where: Base-Base interactions energy: -376.151 where: short stacking energy: -187.718 Base-Backbone interact. energy: 0.019 local terms energy: -220.933530 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -625.026203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.026203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.026203 (E_RNA) where: Base-Base interactions energy: -386.733 where: short stacking energy: -191.202 Base-Backbone interact. energy: 5.519 local terms energy: -243.812083 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -50.906 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: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -460.334758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.334758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.134758 (E_RNA) where: Base-Base interactions energy: -248.672 where: short stacking energy: -123.558 Base-Backbone interact. energy: -1.017 local terms energy: -176.445731 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -409.085196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.085196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.885196 (E_RNA) where: Base-Base interactions energy: -198.972 where: short stacking energy: -119.438 Base-Backbone interact. energy: 1.227 local terms energy: -177.140854 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: -34.200 (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: 126 Temperature: 1.350000 Total energy: -367.603902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.603902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.603902 (E_RNA) where: Base-Base interactions energy: -171.492 where: short stacking energy: -96.414 Base-Backbone interact. energy: -0.763 local terms energy: -159.349068 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: -36.000 (S_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: 127 Temperature: 0.900000 Total energy: -920.129977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.129977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.129977 (E_RNA) where: Base-Base interactions energy: -598.500 where: short stacking energy: -275.702 Base-Backbone interact. energy: -0.254 local terms energy: -285.376188 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -81.446 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -889.546135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.546135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.546135 (E_RNA) where: Base-Base interactions energy: -561.105 where: short stacking energy: -273.826 Base-Backbone interact. energy: -0.029 local terms energy: -292.411629 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -66.923 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -77.918 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -862.507380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.507380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.307380 (E_RNA) where: Base-Base interactions energy: -549.691 where: short stacking energy: -261.850 Base-Backbone interact. energy: -0.500 local terms energy: -278.116616 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -77.247 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -762.942922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.942922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.742922 (E_RNA) where: Base-Base interactions energy: -469.117 where: short stacking energy: -227.760 Base-Backbone interact. energy: -1.524 local terms energy: -258.101420 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -752.553192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.553192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.353192 (E_RNA) where: Base-Base interactions energy: -456.025 where: short stacking energy: -216.838 Base-Backbone interact. energy: -0.240 local terms energy: -262.088601 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -643.860123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.860123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.860123 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -174.319 Base-Backbone interact. energy: 3.085 local terms energy: -224.934610 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -44.394 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: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -619.400048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.400048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.200048 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.149 local terms energy: -220.055198 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -488.760464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.760464 (E_RNA) where: Base-Base interactions energy: -260.832 where: short stacking energy: -135.301 Base-Backbone interact. energy: 1.762 local terms energy: -193.690695 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -405.216125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.216125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.216125 (E_RNA) where: Base-Base interactions energy: -186.911 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.321 local terms energy: -181.983665 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -372.217525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.217525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.217525 (E_RNA) where: Base-Base interactions energy: -175.224 where: short stacking energy: -106.196 Base-Backbone interact. energy: -1.205 local terms energy: -159.788541 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: -36.000 (S_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: 128 Temperature: 0.900000 Total energy: -939.254210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.254210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.254210 (E_RNA) where: Base-Base interactions energy: -595.281 where: short stacking energy: -281.536 Base-Backbone interact. energy: -0.845 local terms energy: -307.128537 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -93.326 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -882.009569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.009569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.009569 (E_RNA) where: Base-Base interactions energy: -560.652 where: short stacking energy: -276.268 Base-Backbone interact. energy: -0.324 local terms energy: -285.034265 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -77.292 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -878.248699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.248699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.248699 (E_RNA) where: Base-Base interactions energy: -558.355 where: short stacking energy: -277.856 Base-Backbone interact. energy: -0.697 local terms energy: -283.196820 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -75.636 Dist. restrs. and SS energy: -36.000 (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: 128 Temperature: 1.050000 Total energy: -749.967606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.967606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.967606 (E_RNA) where: Base-Base interactions energy: -463.666 where: short stacking energy: -220.866 Base-Backbone interact. energy: 0.865 local terms energy: -251.166894 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: -36.000 (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: 128 Temperature: 1.100000 Total energy: -722.304583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.304583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.304583 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -219.403 Base-Backbone interact. energy: -0.129 local terms energy: -251.800256 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -640.653845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.653845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.653845 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -176.799 Base-Backbone interact. energy: -0.394 local terms energy: -222.446460 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -46.640 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -644.866000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.866000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.866000 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -177.685 Base-Backbone interact. energy: 0.464 local terms energy: -213.705675 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -472.159007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.159007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.959007 (E_RNA) where: Base-Base interactions energy: -246.158 where: short stacking energy: -122.927 Base-Backbone interact. energy: -2.132 local terms energy: -189.669170 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -404.678862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.678862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.678862 (E_RNA) where: Base-Base interactions energy: -192.617 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.894 local terms energy: -175.167177 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -368.546486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.546486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.546486 (E_RNA) where: Base-Base interactions energy: -175.408 where: short stacking energy: -95.290 Base-Backbone interact. energy: 0.533 local terms energy: -157.670918 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: -36.000 (S_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: 129 Temperature: 0.900000 Total energy: -929.555480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.555480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.555480 (E_RNA) where: Base-Base interactions energy: -586.457 where: short stacking energy: -284.064 Base-Backbone interact. energy: -0.122 local terms energy: -306.975663 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -89.608 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -879.493622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.493622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.493622 (E_RNA) where: Base-Base interactions energy: -541.275 where: short stacking energy: -260.530 Base-Backbone interact. energy: -0.268 local terms energy: -301.951041 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -65.235 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -83.152 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -878.421718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.421718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.421718 (E_RNA) where: Base-Base interactions energy: -559.608 where: short stacking energy: -282.027 Base-Backbone interact. energy: 0.026 local terms energy: -282.839762 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -79.280 Dist. restrs. and SS energy: -36.000 (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: 129 Temperature: 1.050000 Total energy: -774.523594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.523594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.523594 (E_RNA) where: Base-Base interactions energy: -465.010 where: short stacking energy: -237.959 Base-Backbone interact. energy: -2.029 local terms energy: -271.484914 where: bonds (distance) C4'-P energy: -58.819 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: -36.000 (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: 129 Temperature: 1.100000 Total energy: -704.274184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.274184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.274184 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -204.486 Base-Backbone interact. energy: -0.188 local terms energy: -248.574078 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -638.546699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.546699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.546699 (E_RNA) where: Base-Base interactions energy: -415.227 where: short stacking energy: -210.170 Base-Backbone interact. energy: 0.677 local terms energy: -223.996695 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -53.963 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -646.769385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.769385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.769385 (E_RNA) where: Base-Base interactions energy: -381.374 where: short stacking energy: -184.956 Base-Backbone interact. energy: -1.107 local terms energy: -228.288497 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -519.746035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.746035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.746035 (E_RNA) where: Base-Base interactions energy: -283.723 where: short stacking energy: -152.188 Base-Backbone interact. energy: 3.207 local terms energy: -203.230859 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -379.287454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.287454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.287454 (E_RNA) where: Base-Base interactions energy: -179.821 where: short stacking energy: -115.103 Base-Backbone interact. energy: 1.108 local terms energy: -164.574405 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -376.689789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.689789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.689789 (E_RNA) where: Base-Base interactions energy: -167.202 where: short stacking energy: -98.046 Base-Backbone interact. energy: 1.437 local terms energy: -174.925086 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: -36.000 (S_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: 130 Temperature: 0.900000 Total energy: -908.674096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.674096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.674096 (E_RNA) where: Base-Base interactions energy: -566.187 where: short stacking energy: -283.480 Base-Backbone interact. energy: -0.762 local terms energy: -305.725175 where: bonds (distance) C4'-P energy: -60.060 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -86.111 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -902.870164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.870164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.670164 (E_RNA) where: Base-Base interactions energy: -570.672 where: short stacking energy: -277.467 Base-Backbone interact. energy: 1.567 local terms energy: -299.564550 where: bonds (distance) C4'-P energy: -63.331 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -81.742 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -856.926106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.926106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.926106 (E_RNA) where: Base-Base interactions energy: -537.115 where: short stacking energy: -261.652 Base-Backbone interact. energy: -1.002 local terms energy: -282.809101 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: -36.000 (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: 130 Temperature: 1.050000 Total energy: -788.111162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.111162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.111162 (E_RNA) where: Base-Base interactions energy: -510.469 where: short stacking energy: -243.337 Base-Backbone interact. energy: 1.867 local terms energy: -243.509478 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: -36.000 (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: 130 Temperature: 1.100000 Total energy: -735.537034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.537034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.537034 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -223.504 Base-Backbone interact. energy: -1.219 local terms energy: -266.603839 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -634.449324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.449324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.449324 (E_RNA) where: Base-Base interactions energy: -395.856 where: short stacking energy: -190.409 Base-Backbone interact. energy: -0.195 local terms energy: -238.398683 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -43.599 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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -602.386141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186141 (E_RNA) where: Base-Base interactions energy: -346.566 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.281 local terms energy: -221.339060 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -472.941492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.941492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.941492 (E_RNA) where: Base-Base interactions energy: -252.574 where: short stacking energy: -138.309 Base-Backbone interact. energy: 1.069 local terms energy: -185.436186 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -382.083978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.083978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.083978 (E_RNA) where: Base-Base interactions energy: -168.027 where: short stacking energy: -96.667 Base-Backbone interact. energy: 1.848 local terms energy: -179.904544 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -3.791 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -357.004494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.004494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.004494 (E_RNA) where: Base-Base interactions energy: -149.409 where: short stacking energy: -91.164 Base-Backbone interact. energy: 2.571 local terms energy: -174.166497 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: -36.000 (S_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: 131 Temperature: 0.900000 Total energy: -900.223284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.223284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.223284 (E_RNA) where: Base-Base interactions energy: -554.397 where: short stacking energy: -280.341 Base-Backbone interact. energy: -0.865 local terms energy: -308.961579 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -84.279 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -881.308681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.308681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.308681 (E_RNA) where: Base-Base interactions energy: -547.579 where: short stacking energy: -271.815 Base-Backbone interact. energy: -0.337 local terms energy: -297.392074 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -81.838 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -864.998353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.998353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.998353 (E_RNA) where: Base-Base interactions energy: -542.933 where: short stacking energy: -262.183 Base-Backbone interact. energy: 0.008 local terms energy: -286.072881 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -79.255 Dist. restrs. and SS energy: -36.000 (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: 131 Temperature: 1.050000 Total energy: -806.906429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.906429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.706429 (E_RNA) where: Base-Base interactions energy: -498.518 where: short stacking energy: -242.423 Base-Backbone interact. energy: 0.359 local terms energy: -274.547719 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -76.119 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -748.604826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.604826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.404826 (E_RNA) where: Base-Base interactions energy: -453.043 where: short stacking energy: -230.204 Base-Backbone interact. energy: -0.462 local terms energy: -260.899992 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -62.099 Dist. restrs. and SS energy: -34.200 (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: 131 Temperature: 1.150000 Total energy: -632.944306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.944306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744306 (E_RNA) where: Base-Base interactions energy: -367.461 where: short stacking energy: -193.610 Base-Backbone interact. energy: 0.242 local terms energy: -231.525592 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -603.431841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.431841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431841 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -186.681 Base-Backbone interact. energy: -0.187 local terms energy: -201.371754 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -42.446 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -483.282925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.282925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.082925 (E_RNA) where: Base-Base interactions energy: -274.478 where: short stacking energy: -124.982 Base-Backbone interact. energy: -1.220 local terms energy: -173.384590 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -369.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.389531 (E_RNA) where: Base-Base interactions energy: -167.369 where: short stacking energy: -81.316 Base-Backbone interact. energy: 0.860 local terms energy: -166.880268 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -328.146771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.146771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.946771 (E_RNA) where: Base-Base interactions energy: -148.024 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.944 local terms energy: -144.978872 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -898.635261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.635261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.635261 (E_RNA) where: Base-Base interactions energy: -544.749 where: short stacking energy: -277.231 Base-Backbone interact. energy: -1.953 local terms energy: -315.932867 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -51.490 tors. eta vs tors. theta energy: -88.225 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -871.876307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.876307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.876307 (E_RNA) where: Base-Base interactions energy: -538.277 where: short stacking energy: -271.602 Base-Backbone interact. energy: -0.931 local terms energy: -296.668143 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -83.545 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -879.821433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.821433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.821433 (E_RNA) where: Base-Base interactions energy: -560.539 where: short stacking energy: -267.489 Base-Backbone interact. energy: -0.028 local terms energy: -283.254836 where: bonds (distance) C4'-P energy: -54.268 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -81.138 Dist. restrs. and SS energy: -36.000 (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: 132 Temperature: 1.050000 Total energy: -854.736197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.736197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.736197 (E_RNA) where: Base-Base interactions energy: -565.050 where: short stacking energy: -264.811 Base-Backbone interact. energy: -1.003 local terms energy: -252.683566 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -77.839 Dist. restrs. and SS energy: -36.000 (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: 132 Temperature: 1.100000 Total energy: -756.862545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.862545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.662545 (E_RNA) where: Base-Base interactions energy: -471.781 where: short stacking energy: -232.186 Base-Backbone interact. energy: -0.073 local terms energy: -250.808182 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -63.484 Dist. restrs. and SS energy: -34.200 (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: 132 Temperature: 1.150000 Total energy: -623.858487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.858487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858487 (E_RNA) where: Base-Base interactions energy: -362.887 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.252 local terms energy: -224.719057 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -606.764639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.764639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.764639 (E_RNA) where: Base-Base interactions energy: -377.488 where: short stacking energy: -180.347 Base-Backbone interact. energy: 0.054 local terms energy: -229.331278 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -44.414 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -453.276701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.276701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.076701 (E_RNA) where: Base-Base interactions energy: -222.747 where: short stacking energy: -114.670 Base-Backbone interact. energy: 0.013 local terms energy: -196.342147 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -385.831772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.631772 (E_RNA) where: Base-Base interactions energy: -166.198 where: short stacking energy: -104.795 Base-Backbone interact. energy: -0.060 local terms energy: -185.373099 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -370.684079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.684079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.284079 (E_RNA) where: Base-Base interactions energy: -177.521 where: short stacking energy: -98.291 Base-Backbone interact. energy: 0.002 local terms energy: -160.765272 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -931.930423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.930423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.530423 (E_RNA) where: Base-Base interactions energy: -599.039 where: short stacking energy: -279.557 Base-Backbone interact. energy: -0.028 local terms energy: -300.463898 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -891.062630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.062630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.062630 (E_RNA) where: Base-Base interactions energy: -567.119 where: short stacking energy: -282.104 Base-Backbone interact. energy: -0.201 local terms energy: -287.742521 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -83.729 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -882.309236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.309236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.309236 (E_RNA) where: Base-Base interactions energy: -546.142 where: short stacking energy: -275.222 Base-Backbone interact. energy: -0.344 local terms energy: -299.823815 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -91.455 Dist. restrs. and SS energy: -36.000 (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: 133 Temperature: 1.050000 Total energy: -834.334224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.334224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.334224 (E_RNA) where: Base-Base interactions energy: -536.041 where: short stacking energy: -248.780 Base-Backbone interact. energy: -0.576 local terms energy: -261.717829 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: -36.000 (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: 133 Temperature: 1.100000 Total energy: -784.499042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.499042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.299042 (E_RNA) where: Base-Base interactions energy: -489.145 where: short stacking energy: -250.948 Base-Backbone interact. energy: 1.083 local terms energy: -262.237651 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -79.938 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -636.951719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.951719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.951719 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -186.254 Base-Backbone interact. energy: -1.459 local terms energy: -232.811119 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -44.983 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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -596.388082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.388082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.388082 (E_RNA) where: Base-Base interactions energy: -346.246 where: short stacking energy: -168.800 Base-Backbone interact. energy: -1.269 local terms energy: -212.873464 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -402.203118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.203118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.203118 (E_RNA) where: Base-Base interactions energy: -180.444 where: short stacking energy: -114.088 Base-Backbone interact. energy: -1.558 local terms energy: -184.201820 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -432.573630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.573630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.573630 (E_RNA) where: Base-Base interactions energy: -232.961 where: short stacking energy: -112.693 Base-Backbone interact. energy: 1.017 local terms energy: -164.628979 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -367.304425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.304425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.304425 (E_RNA) where: Base-Base interactions energy: -168.474 where: short stacking energy: -94.750 Base-Backbone interact. energy: -1.720 local terms energy: -161.110296 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -929.573907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.573907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.573907 (E_RNA) where: Base-Base interactions energy: -585.350 where: short stacking energy: -287.527 Base-Backbone interact. energy: 2.219 local terms energy: -310.443024 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -91.528 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -904.846445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.846445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.846445 (E_RNA) where: Base-Base interactions energy: -568.578 where: short stacking energy: -281.218 Base-Backbone interact. energy: -2.151 local terms energy: -298.116993 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -886.668775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.668775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.468775 (E_RNA) where: Base-Base interactions energy: -572.628 where: short stacking energy: -298.785 Base-Backbone interact. energy: -0.447 local terms energy: -279.394052 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -89.700 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -820.361368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.361368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.361368 (E_RNA) where: Base-Base interactions energy: -522.615 where: short stacking energy: -236.085 Base-Backbone interact. energy: 0.514 local terms energy: -262.261067 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -66.701 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -660.552276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.552276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.552276 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -197.187 Base-Backbone interact. energy: -0.732 local terms energy: -243.259140 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -52.319 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -769.424528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.424528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.424528 (E_RNA) where: Base-Base interactions energy: -477.483 where: short stacking energy: -225.144 Base-Backbone interact. energy: 0.436 local terms energy: -256.377727 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -67.854 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -639.878778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.878778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.478778 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -182.890 Base-Backbone interact. energy: 1.251 local terms energy: -225.873149 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -429.106415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.106415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.906415 (E_RNA) where: Base-Base interactions energy: -195.031 where: short stacking energy: -140.129 Base-Backbone interact. energy: -0.582 local terms energy: -199.293719 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -456.359779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.359779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.159779 (E_RNA) where: Base-Base interactions energy: -244.844 where: short stacking energy: -132.463 Base-Backbone interact. energy: -0.957 local terms energy: -176.358421 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -379.709002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.709002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.509002 (E_RNA) where: Base-Base interactions energy: -184.329 where: short stacking energy: -104.925 Base-Backbone interact. energy: -1.129 local terms energy: -160.051283 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -923.365488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.365488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.165488 (E_RNA) where: Base-Base interactions energy: -588.714 where: short stacking energy: -281.581 Base-Backbone interact. energy: -0.124 local terms energy: -300.327294 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -61.473 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -82.306 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -897.134684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.134684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.134684 (E_RNA) where: Base-Base interactions energy: -559.661 where: short stacking energy: -279.860 Base-Backbone interact. energy: -0.008 local terms energy: -301.465995 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -86.473 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -881.439049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.239049 (E_RNA) where: Base-Base interactions energy: -553.405 where: short stacking energy: -275.976 Base-Backbone interact. energy: -0.779 local terms energy: -293.055160 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -86.702 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -844.099545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.099545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.699545 (E_RNA) where: Base-Base interactions energy: -537.880 where: short stacking energy: -249.799 Base-Backbone interact. energy: -0.341 local terms energy: -273.478582 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -79.253 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -675.517864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.517864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.517864 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -210.934 Base-Backbone interact. energy: -0.965 local terms energy: -236.770311 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -57.647 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -721.089199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.089199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.089199 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -210.360 Base-Backbone interact. energy: 1.748 local terms energy: -244.557146 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -607.711234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.711234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711234 (E_RNA) where: Base-Base interactions energy: -350.250 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.417 local terms energy: -221.043489 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -479.554353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.554353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.954353 (E_RNA) where: Base-Base interactions energy: -265.951 where: short stacking energy: -127.488 Base-Backbone interact. energy: -0.494 local terms energy: -182.509131 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -398.413686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.413686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.213686 (E_RNA) where: Base-Base interactions energy: -182.221 where: short stacking energy: -104.671 Base-Backbone interact. energy: -1.730 local terms energy: -180.262481 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -384.614172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.614172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.614172 (E_RNA) where: Base-Base interactions energy: -185.737 where: short stacking energy: -96.994 Base-Backbone interact. energy: -1.668 local terms energy: -161.209336 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -923.436254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.436254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.236254 (E_RNA) where: Base-Base interactions energy: -592.719 where: short stacking energy: -300.697 Base-Backbone interact. energy: -0.552 local terms energy: -295.965279 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -90.090 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -890.120597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.120597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.120597 (E_RNA) where: Base-Base interactions energy: -553.906 where: short stacking energy: -277.127 Base-Backbone interact. energy: -1.821 local terms energy: -298.393519 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -79.992 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -873.507497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.507497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.507497 (E_RNA) where: Base-Base interactions energy: -556.018 where: short stacking energy: -253.300 Base-Backbone interact. energy: -1.092 local terms energy: -280.396916 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -78.411 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -850.499406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.499406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.099406 (E_RNA) where: Base-Base interactions energy: -536.326 where: short stacking energy: -267.700 Base-Backbone interact. energy: -1.042 local terms energy: -280.730999 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -83.436 Dist. restrs. and SS energy: -32.400 (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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -771.267302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.267302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.267302 (E_RNA) where: Base-Base interactions energy: -468.497 where: short stacking energy: -228.366 Base-Backbone interact. energy: 2.299 local terms energy: -269.068589 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -676.151620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.151620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.151620 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -197.461 Base-Backbone interact. energy: -0.473 local terms energy: -252.328125 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -51.828 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: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -627.915045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.915045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.915045 (E_RNA) where: Base-Base interactions energy: -360.523 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.773 local terms energy: -230.619884 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -493.590987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.590987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.390987 (E_RNA) where: Base-Base interactions energy: -259.252 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.811 local terms energy: -199.327980 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -406.345467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.345467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.145467 (E_RNA) where: Base-Base interactions energy: -182.086 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.268 local terms energy: -189.790915 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: -34.200 (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: 136 Temperature: 1.350000 Total energy: -417.867074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.867074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.667074 (E_RNA) where: Base-Base interactions energy: -189.200 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.357 local terms energy: -194.110059 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -925.529475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.529475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.529475 (E_RNA) where: Base-Base interactions energy: -573.948 where: short stacking energy: -288.413 Base-Backbone interact. energy: -0.497 local terms energy: -315.084916 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -91.491 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -911.462186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.462186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.462186 (E_RNA) where: Base-Base interactions energy: -586.432 where: short stacking energy: -287.992 Base-Backbone interact. energy: -0.116 local terms energy: -288.913631 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -78.839 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -874.996985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.996985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.796985 (E_RNA) where: Base-Base interactions energy: -544.854 where: short stacking energy: -264.127 Base-Backbone interact. energy: -0.320 local terms energy: -295.622565 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -87.920 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -857.850569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.850569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.850569 (E_RNA) where: Base-Base interactions energy: -567.039 where: short stacking energy: -273.142 Base-Backbone interact. energy: -0.502 local terms energy: -254.310403 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -78.787 Dist. restrs. and SS energy: -36.000 (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: 137 Temperature: 1.100000 Total energy: -740.540236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.540236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.540236 (E_RNA) where: Base-Base interactions energy: -449.809 where: short stacking energy: -227.425 Base-Backbone interact. energy: -1.538 local terms energy: -253.192299 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -675.624500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.624500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.624500 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -212.644 Base-Backbone interact. energy: -0.387 local terms energy: -237.941362 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -58.974 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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -580.827745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.827745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.627745 (E_RNA) where: Base-Base interactions energy: -355.476 where: short stacking energy: -163.775 Base-Backbone interact. energy: -1.186 local terms energy: -189.965515 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -489.890353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.890353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.890353 (E_RNA) where: Base-Base interactions energy: -281.183 where: short stacking energy: -145.951 Base-Backbone interact. energy: 0.180 local terms energy: -172.886669 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -378.433083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.433083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.433083 (E_RNA) where: Base-Base interactions energy: -167.926 where: short stacking energy: -99.674 Base-Backbone interact. energy: -0.362 local terms energy: -174.145243 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -363.792572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.792572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592572 (E_RNA) where: Base-Base interactions energy: -161.229 where: short stacking energy: -83.408 Base-Backbone interact. energy: -1.037 local terms energy: -167.326501 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -911.560238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.560238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.560238 (E_RNA) where: Base-Base interactions energy: -565.646 where: short stacking energy: -281.847 Base-Backbone interact. energy: 1.060 local terms energy: -310.974160 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -86.891 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -916.621138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.621138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.621138 (E_RNA) where: Base-Base interactions energy: -581.512 where: short stacking energy: -286.679 Base-Backbone interact. energy: -1.520 local terms energy: -297.589566 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -88.506 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -869.150980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.150980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.150980 (E_RNA) where: Base-Base interactions energy: -549.429 where: short stacking energy: -244.209 Base-Backbone interact. energy: -0.574 local terms energy: -283.147337 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -75.823 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -860.516615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.516615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.516615 (E_RNA) where: Base-Base interactions energy: -541.100 where: short stacking energy: -265.345 Base-Backbone interact. energy: -0.214 local terms energy: -283.201995 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -78.914 Dist. restrs. and SS energy: -36.000 (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: 138 Temperature: 1.100000 Total energy: -761.731373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.731373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.731373 (E_RNA) where: Base-Base interactions energy: -465.390 where: short stacking energy: -214.725 Base-Backbone interact. energy: -0.288 local terms energy: -260.053691 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -669.938140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.938140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.938140 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -192.067 Base-Backbone interact. energy: -1.745 local terms energy: -238.412502 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -56.359 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: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -534.600413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.600413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.200413 (E_RNA) where: Base-Base interactions energy: -301.183 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.831 local terms energy: -200.186885 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -579.477000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.477000 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -136.294 Base-Backbone interact. energy: -1.150 local terms energy: -218.170351 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -381.386250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.386250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.386250 (E_RNA) where: Base-Base interactions energy: -166.847 where: short stacking energy: -103.470 Base-Backbone interact. energy: -0.477 local terms energy: -178.062417 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -384.141188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.141188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.941188 (E_RNA) where: Base-Base interactions energy: -177.042 where: short stacking energy: -102.893 Base-Backbone interact. energy: -0.680 local terms energy: -172.219263 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -906.435560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.435560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.435560 (E_RNA) where: Base-Base interactions energy: -573.186 where: short stacking energy: -287.090 Base-Backbone interact. energy: -0.176 local terms energy: -297.072903 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -76.952 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -879.378530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.378530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.378530 (E_RNA) where: Base-Base interactions energy: -559.278 where: short stacking energy: -256.131 Base-Backbone interact. energy: -0.559 local terms energy: -283.541525 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -875.786586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.786586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.786586 (E_RNA) where: Base-Base interactions energy: -562.806 where: short stacking energy: -280.094 Base-Backbone interact. energy: -0.919 local terms energy: -276.061657 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -85.184 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -844.443474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.443474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.443474 (E_RNA) where: Base-Base interactions energy: -541.006 where: short stacking energy: -252.108 Base-Backbone interact. energy: -0.312 local terms energy: -267.125260 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -76.779 Dist. restrs. and SS energy: -36.000 (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: 139 Temperature: 1.100000 Total energy: -746.612853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.612853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.612853 (E_RNA) where: Base-Base interactions energy: -448.758 where: short stacking energy: -226.221 Base-Backbone interact. energy: -0.876 local terms energy: -260.979216 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -665.024981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.024981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.024981 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -207.086 Base-Backbone interact. energy: -1.109 local terms energy: -226.358997 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -52.687 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -505.179390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.179390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.979390 (E_RNA) where: Base-Base interactions energy: -269.414 where: short stacking energy: -135.542 Base-Backbone interact. energy: 0.935 local terms energy: -202.500268 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -554.530724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.530724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.530724 (E_RNA) where: Base-Base interactions energy: -313.306 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.595 local terms energy: -204.629153 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -377.660744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.660744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.660744 (E_RNA) where: Base-Base interactions energy: -168.485 where: short stacking energy: -97.252 Base-Backbone interact. energy: -0.151 local terms energy: -173.024991 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -373.447825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.447825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.047825 (E_RNA) where: Base-Base interactions energy: -178.923 where: short stacking energy: -104.468 Base-Backbone interact. energy: 0.516 local terms energy: -162.640825 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -899.816295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.816295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.816295 (E_RNA) where: Base-Base interactions energy: -563.681 where: short stacking energy: -283.110 Base-Backbone interact. energy: -0.763 local terms energy: -299.373125 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -66.013 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -87.966 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -882.954331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.954331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.954331 (E_RNA) where: Base-Base interactions energy: -554.077 where: short stacking energy: -269.634 Base-Backbone interact. energy: 1.580 local terms energy: -294.457398 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -83.235 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -873.963275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.963275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.763275 (E_RNA) where: Base-Base interactions energy: -549.491 where: short stacking energy: -270.793 Base-Backbone interact. energy: -0.266 local terms energy: -290.006696 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -83.687 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -850.949670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.949670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.749670 (E_RNA) where: Base-Base interactions energy: -543.686 where: short stacking energy: -272.169 Base-Backbone interact. energy: -0.508 local terms energy: -272.555440 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -83.799 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -737.300228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.300228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.300228 (E_RNA) where: Base-Base interactions energy: -447.034 where: short stacking energy: -219.268 Base-Backbone interact. energy: -1.806 local terms energy: -252.459852 where: bonds (distance) C4'-P energy: -57.154 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -55.735 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -615.386639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.386639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.386639 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -184.858 Base-Backbone interact. energy: 0.177 local terms energy: -217.194525 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.628 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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -595.860310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.860310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.860310 (E_RNA) where: Base-Base interactions energy: -360.110 where: short stacking energy: -160.366 Base-Backbone interact. energy: -1.695 local terms energy: -198.055715 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -481.936122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.936122 (E_RNA) where: Base-Base interactions energy: -261.639 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.670 local terms energy: -183.627393 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -410.508857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.508857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.508857 (E_RNA) where: Base-Base interactions energy: -201.308 where: short stacking energy: -108.421 Base-Backbone interact. energy: -1.139 local terms energy: -172.061711 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -385.109950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.109950 (E_RNA) where: Base-Base interactions energy: -187.284 where: short stacking energy: -89.444 Base-Backbone interact. energy: 0.950 local terms energy: -162.775718 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -901.566960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.566960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.566960 (E_RNA) where: Base-Base interactions energy: -564.000 where: short stacking energy: -277.489 Base-Backbone interact. energy: 1.118 local terms energy: -302.685554 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -87.119 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -900.105323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.105323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.705323 (E_RNA) where: Base-Base interactions energy: -590.595 where: short stacking energy: -275.646 Base-Backbone interact. energy: -1.272 local terms energy: -275.838806 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -850.860086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.860086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.860086 (E_RNA) where: Base-Base interactions energy: -537.827 where: short stacking energy: -245.461 Base-Backbone interact. energy: -0.968 local terms energy: -276.064548 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -829.954502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.954502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.954502 (E_RNA) where: Base-Base interactions energy: -522.892 where: short stacking energy: -264.782 Base-Backbone interact. energy: -0.936 local terms energy: -270.126449 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: -36.000 (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: 141 Temperature: 1.100000 Total energy: -760.086268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.086268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.086268 (E_RNA) where: Base-Base interactions energy: -472.384 where: short stacking energy: -237.717 Base-Backbone interact. energy: -0.462 local terms energy: -251.240646 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -82.267 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -659.192620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.192620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.192620 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -205.665 Base-Backbone interact. energy: -0.014 local terms energy: -218.220283 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -42.490 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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -592.648227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.648227 (E_RNA) where: Base-Base interactions energy: -363.355 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.481 local terms energy: -192.812526 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -434.809764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.809764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.209764 (E_RNA) where: Base-Base interactions energy: -227.276 where: short stacking energy: -116.282 Base-Backbone interact. energy: -1.065 local terms energy: -175.868381 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -446.664659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.664659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.664659 (E_RNA) where: Base-Base interactions energy: -230.448 where: short stacking energy: -114.962 Base-Backbone interact. energy: -0.490 local terms energy: -179.726986 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -355.444028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.444028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.444028 (E_RNA) where: Base-Base interactions energy: -154.224 where: short stacking energy: -81.994 Base-Backbone interact. energy: 0.509 local terms energy: -165.729176 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -918.899545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.899545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.899545 (E_RNA) where: Base-Base interactions energy: -582.121 where: short stacking energy: -300.914 Base-Backbone interact. energy: 1.364 local terms energy: -302.142524 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -88.263 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -892.248205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.248205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.048205 (E_RNA) where: Base-Base interactions energy: -557.816 where: short stacking energy: -268.402 Base-Backbone interact. energy: -0.231 local terms energy: -300.000691 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -63.688 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -82.856 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -851.164201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.164201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.164201 (E_RNA) where: Base-Base interactions energy: -541.420 where: short stacking energy: -236.304 Base-Backbone interact. energy: -0.556 local terms energy: -273.187552 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -833.439080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.439080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.439080 (E_RNA) where: Base-Base interactions energy: -517.838 where: short stacking energy: -266.834 Base-Backbone interact. energy: 0.561 local terms energy: -280.162825 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -84.148 Dist. restrs. and SS energy: -36.000 (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: 142 Temperature: 1.100000 Total energy: -780.314438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.314438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.114438 (E_RNA) where: Base-Base interactions energy: -471.402 where: short stacking energy: -251.068 Base-Backbone interact. energy: -0.390 local terms energy: -274.322376 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -77.537 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -660.715339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.715339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.715339 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -206.727 Base-Backbone interact. energy: -0.684 local terms energy: -229.595410 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -44.494 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -641.425572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.425572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225572 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -162.603 Base-Backbone interact. energy: -1.550 local terms energy: -229.967601 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -413.199738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.199738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.999738 (E_RNA) where: Base-Base interactions energy: -196.312 where: short stacking energy: -110.689 Base-Backbone interact. energy: -0.759 local terms energy: -181.928183 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -443.997640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.997640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.997640 (E_RNA) where: Base-Base interactions energy: -229.236 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.422 local terms energy: -178.339506 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -375.010614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.010614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.010614 (E_RNA) where: Base-Base interactions energy: -181.928 where: short stacking energy: -104.847 Base-Backbone interact. energy: -0.900 local terms energy: -156.182587 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -908.642743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.642743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.642743 (E_RNA) where: Base-Base interactions energy: -579.300 where: short stacking energy: -289.100 Base-Backbone interact. energy: -0.320 local terms energy: -293.022720 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -86.312 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -897.307339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.307339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.307339 (E_RNA) where: Base-Base interactions energy: -564.144 where: short stacking energy: -277.496 Base-Backbone interact. energy: -0.550 local terms energy: -296.613377 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -85.738 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -845.763081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.763081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.763081 (E_RNA) where: Base-Base interactions energy: -547.031 where: short stacking energy: -254.909 Base-Backbone interact. energy: -1.301 local terms energy: -261.431038 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -804.135189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.135189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.935189 (E_RNA) where: Base-Base interactions energy: -502.864 where: short stacking energy: -263.627 Base-Backbone interact. energy: 1.435 local terms energy: -268.505995 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -802.322837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.322837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.322837 (E_RNA) where: Base-Base interactions energy: -504.668 where: short stacking energy: -236.783 Base-Backbone interact. energy: -1.357 local terms energy: -260.297924 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -72.842 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -655.134157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.134157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.134157 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -193.989 Base-Backbone interact. energy: 0.890 local terms energy: -228.613245 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -44.375 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: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -636.116728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.116728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116728 (E_RNA) where: Base-Base interactions energy: -368.988 where: short stacking energy: -178.450 Base-Backbone interact. energy: -1.234 local terms energy: -229.894693 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -517.958545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.958545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.958545 (E_RNA) where: Base-Base interactions energy: -303.666 where: short stacking energy: -135.837 Base-Backbone interact. energy: -0.340 local terms energy: -177.952686 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -377.325584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.325584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.325584 (E_RNA) where: Base-Base interactions energy: -178.466 where: short stacking energy: -93.848 Base-Backbone interact. energy: 0.651 local terms energy: -163.510586 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -379.797380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.797380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.797380 (E_RNA) where: Base-Base interactions energy: -164.230 where: short stacking energy: -101.602 Base-Backbone interact. energy: 0.013 local terms energy: -179.580215 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. 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: -903.922110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.922110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.922110 (E_RNA) where: Base-Base interactions energy: -574.193 where: short stacking energy: -275.724 Base-Backbone interact. energy: 0.266 local terms energy: -293.995392 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -84.412 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -903.082690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.082690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.082690 (E_RNA) where: Base-Base interactions energy: -561.185 where: short stacking energy: -295.834 Base-Backbone interact. energy: -0.109 local terms energy: -305.788480 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -90.447 Dist. restrs. and SS energy: -36.000 (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: 144 Temperature: 1.000000 Total energy: -817.017253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.017253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.017253 (E_RNA) where: Base-Base interactions energy: -485.735 where: short stacking energy: -252.817 Base-Backbone interact. energy: -2.256 local terms energy: -293.026512 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -68.442 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -79.792 Dist. restrs. and SS energy: -36.000 (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: 144 Temperature: 1.050000 Total energy: -824.072327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.072327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.672327 (E_RNA) where: Base-Base interactions energy: -514.539 where: short stacking energy: -253.160 Base-Backbone interact. energy: 0.511 local terms energy: -277.643596 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -80.050 Dist. restrs. and SS energy: -32.400 (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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -815.665966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.665966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.665966 (E_RNA) where: Base-Base interactions energy: -518.998 where: short stacking energy: -256.031 Base-Backbone interact. energy: 1.881 local terms energy: -262.548489 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -76.795 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -619.838711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.838711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.838711 (E_RNA) where: Base-Base interactions energy: -388.996 where: short stacking energy: -192.428 Base-Backbone interact. energy: -0.446 local terms energy: -230.397080 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -52.779 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -541.618942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.618942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.618942 (E_RNA) where: Base-Base interactions energy: -301.552 where: short stacking energy: -140.309 Base-Backbone interact. energy: 1.032 local terms energy: -205.098914 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -568.454842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.454842 (E_RNA) where: Base-Base interactions energy: -332.495 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.495 local terms energy: -199.464590 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -394.079474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.079474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.079474 (E_RNA) where: Base-Base interactions energy: -167.598 where: short stacking energy: -99.660 Base-Backbone interact. energy: 0.414 local terms energy: -190.895240 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -383.632821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.632821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.432821 (E_RNA) where: Base-Base interactions energy: -174.062 where: short stacking energy: -111.760 Base-Backbone interact. energy: 1.948 local terms energy: -177.318261 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -905.367826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.367826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.367826 (E_RNA) where: Base-Base interactions energy: -589.298 where: short stacking energy: -283.075 Base-Backbone interact. energy: -0.389 local terms energy: -279.681497 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -83.507 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -890.944400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.944400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.944400 (E_RNA) where: Base-Base interactions energy: -576.388 where: short stacking energy: -269.974 Base-Backbone interact. energy: -0.686 local terms energy: -277.869963 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -83.843 Dist. restrs. and SS energy: -36.000 (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: 145 Temperature: 1.000000 Total energy: -833.125129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.125129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.125129 (E_RNA) where: Base-Base interactions energy: -506.549 where: short stacking energy: -254.053 Base-Backbone interact. energy: -1.030 local terms energy: -289.545634 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -36.000 (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: 145 Temperature: 1.050000 Total energy: -816.141380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.141380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.941380 (E_RNA) where: Base-Base interactions energy: -501.204 where: short stacking energy: -257.124 Base-Backbone interact. energy: -1.908 local terms energy: -278.829961 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -86.878 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -780.590186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.590186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.390186 (E_RNA) where: Base-Base interactions energy: -485.925 where: short stacking energy: -244.033 Base-Backbone interact. energy: -0.295 local terms energy: -260.170965 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -61.598 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -69.174 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -590.743421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.743421 (E_RNA) where: Base-Base interactions energy: -334.550 where: short stacking energy: -147.323 Base-Backbone interact. energy: -2.517 local terms energy: -217.676389 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -593.697170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.697170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697170 (E_RNA) where: Base-Base interactions energy: -370.205 where: short stacking energy: -177.274 Base-Backbone interact. energy: 0.914 local terms energy: -224.405788 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -42.413 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -632.813876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.813876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813876 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -179.118 Base-Backbone interact. energy: -1.144 local terms energy: -223.248552 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -401.294308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.294308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.294308 (E_RNA) where: Base-Base interactions energy: -192.292 where: short stacking energy: -122.361 Base-Backbone interact. energy: -0.292 local terms energy: -172.710250 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -401.480674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.480674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.480674 (E_RNA) where: Base-Base interactions energy: -193.131 where: short stacking energy: -121.267 Base-Backbone interact. energy: 0.093 local terms energy: -172.442683 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. 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: -917.164287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.164287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.164287 (E_RNA) where: Base-Base interactions energy: -582.725 where: short stacking energy: -285.084 Base-Backbone interact. energy: -0.853 local terms energy: -297.585519 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -81.293 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -908.156679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.156679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.156679 (E_RNA) where: Base-Base interactions energy: -578.550 where: short stacking energy: -278.644 Base-Backbone interact. energy: -0.319 local terms energy: -293.287357 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -80.863 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -870.442127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.442127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.242127 (E_RNA) where: Base-Base interactions energy: -539.037 where: short stacking energy: -262.461 Base-Backbone interact. energy: -0.868 local terms energy: -296.337120 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -87.021 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -785.396268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.396268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.396268 (E_RNA) where: Base-Base interactions energy: -504.752 where: short stacking energy: -259.120 Base-Backbone interact. energy: 0.971 local terms energy: -245.615370 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -76.371 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -783.147742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.147742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.947742 (E_RNA) where: Base-Base interactions energy: -490.210 where: short stacking energy: -227.634 Base-Backbone interact. energy: -1.114 local terms energy: -257.623254 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -583.740002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.740002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.540002 (E_RNA) where: Base-Base interactions energy: -333.941 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.074 local terms energy: -215.524764 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -618.804715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.804715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.604715 (E_RNA) where: Base-Base interactions energy: -351.687 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.307 local terms energy: -232.610834 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -589.727399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727399 (E_RNA) where: Base-Base interactions energy: -370.944 where: short stacking energy: -174.288 Base-Backbone interact. energy: 1.413 local terms energy: -220.196042 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -48.339 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -396.608540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.608540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.608540 (E_RNA) where: Base-Base interactions energy: -200.327 where: short stacking energy: -114.653 Base-Backbone interact. energy: -2.039 local terms energy: -158.242798 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -392.345500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.345500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.345500 (E_RNA) where: Base-Base interactions energy: -190.660 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.714 local terms energy: -164.971605 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. 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: -914.744807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.744807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.744807 (E_RNA) where: Base-Base interactions energy: -576.193 where: short stacking energy: -283.191 Base-Backbone interact. energy: 1.178 local terms energy: -303.729560 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -85.763 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -903.243318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.243318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.243318 (E_RNA) where: Base-Base interactions energy: -574.301 where: short stacking energy: -291.266 Base-Backbone interact. energy: -0.146 local terms energy: -292.796377 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -55.247 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -90.774 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -865.729492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.729492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.729492 (E_RNA) where: Base-Base interactions energy: -533.777 where: short stacking energy: -271.618 Base-Backbone interact. energy: -0.605 local terms energy: -295.347164 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -776.356480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.356480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.356480 (E_RNA) where: Base-Base interactions energy: -476.946 where: short stacking energy: -248.348 Base-Backbone interact. energy: -0.460 local terms energy: -262.951062 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -72.108 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -764.884639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.884639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.684639 (E_RNA) where: Base-Base interactions energy: -499.856 where: short stacking energy: -229.950 Base-Backbone interact. energy: -0.505 local terms energy: -230.323961 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: -34.200 (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: 147 Temperature: 1.150000 Total energy: -702.950164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.950164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.750164 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -193.803 Base-Backbone interact. energy: -1.195 local terms energy: -229.309655 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -565.050789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.050789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.050789 (E_RNA) where: Base-Base interactions energy: -325.532 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.767 local terms energy: -202.751673 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -606.997600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.997600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997600 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -183.942 Base-Backbone interact. energy: -1.025 local terms energy: -197.221587 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -43.597 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -397.672935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.672935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.672935 (E_RNA) where: Base-Base interactions energy: -186.066 where: short stacking energy: -107.553 Base-Backbone interact. energy: 0.481 local terms energy: -176.087788 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -386.476545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.276545 (E_RNA) where: Base-Base interactions energy: -191.624 where: short stacking energy: -97.848 Base-Backbone interact. energy: -1.511 local terms energy: -159.141735 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -925.908790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.908790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.908790 (E_RNA) where: Base-Base interactions energy: -586.415 where: short stacking energy: -293.962 Base-Backbone interact. energy: -0.865 local terms energy: -302.629084 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -92.330 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -909.741803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.741803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.541803 (E_RNA) where: Base-Base interactions energy: -573.386 where: short stacking energy: -287.115 Base-Backbone interact. energy: -0.982 local terms energy: -301.172912 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -87.996 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -867.511964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.511964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.511964 (E_RNA) where: Base-Base interactions energy: -548.504 where: short stacking energy: -263.157 Base-Backbone interact. energy: -0.320 local terms energy: -282.688558 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -770.882878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.882878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.882878 (E_RNA) where: Base-Base interactions energy: -469.165 where: short stacking energy: -231.745 Base-Backbone interact. energy: -0.580 local terms energy: -265.138099 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -767.995605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.995605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.995605 (E_RNA) where: Base-Base interactions energy: -472.320 where: short stacking energy: -246.261 Base-Backbone interact. energy: 0.474 local terms energy: -260.150135 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -76.233 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -698.806633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.806633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.806633 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -199.731 Base-Backbone interact. energy: -0.246 local terms energy: -242.117871 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -583.935313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.935313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935313 (E_RNA) where: Base-Base interactions energy: -362.391 where: short stacking energy: -175.550 Base-Backbone interact. energy: 0.708 local terms energy: -222.251806 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -44.208 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: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -495.909616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.909616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.709616 (E_RNA) where: Base-Base interactions energy: -286.765 where: short stacking energy: -131.006 Base-Backbone interact. energy: -2.614 local terms energy: -172.330818 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -397.909693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.909693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.909693 (E_RNA) where: Base-Base interactions energy: -176.714 where: short stacking energy: -114.362 Base-Backbone interact. energy: -1.613 local terms energy: -183.582089 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -350.149886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.149886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.149886 (E_RNA) where: Base-Base interactions energy: -161.140 where: short stacking energy: -91.794 Base-Backbone interact. energy: -1.301 local terms energy: -151.708885 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -912.997997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.997997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.997997 (E_RNA) where: Base-Base interactions energy: -569.579 where: short stacking energy: -276.561 Base-Backbone interact. energy: -0.280 local terms energy: -307.139562 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -86.469 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -880.934512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.934512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.934512 (E_RNA) where: Base-Base interactions energy: -568.896 where: short stacking energy: -271.486 Base-Backbone interact. energy: -0.122 local terms energy: -275.916245 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -855.408893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.408893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.408893 (E_RNA) where: Base-Base interactions energy: -547.759 where: short stacking energy: -254.516 Base-Backbone interact. energy: 1.066 local terms energy: -272.716021 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -802.438926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.238926 (E_RNA) where: Base-Base interactions energy: -493.984 where: short stacking energy: -260.310 Base-Backbone interact. energy: -0.329 local terms energy: -273.925678 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -80.278 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -787.419329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.419329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.419329 (E_RNA) where: Base-Base interactions energy: -489.199 where: short stacking energy: -242.456 Base-Backbone interact. energy: -0.596 local terms energy: -261.624487 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -75.946 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -671.317918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.317918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.317918 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -176.343 Base-Backbone interact. energy: -1.199 local terms energy: -233.350623 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -533.384631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.384631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.384631 (E_RNA) where: Base-Base interactions energy: -346.416 where: short stacking energy: -185.793 Base-Backbone interact. energy: 0.303 local terms energy: -187.271635 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -38.723 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -433.606875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.606875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.406875 (E_RNA) where: Base-Base interactions energy: -226.951 where: short stacking energy: -115.403 Base-Backbone interact. energy: 1.870 local terms energy: -174.325461 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -479.342686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.342686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.142686 (E_RNA) where: Base-Base interactions energy: -257.451 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.660 local terms energy: -187.031654 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: -34.200 (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: 149 Temperature: 1.350000 Total energy: -365.088524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.088524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.088524 (E_RNA) where: Base-Base interactions energy: -167.200 where: short stacking energy: -101.832 Base-Backbone interact. energy: 3.069 local terms energy: -164.958162 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -917.709972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.709972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.709972 (E_RNA) where: Base-Base interactions energy: -583.930 where: short stacking energy: -283.476 Base-Backbone interact. energy: -0.735 local terms energy: -297.045772 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -87.651 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -906.711253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.711253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.711253 (E_RNA) where: Base-Base interactions energy: -571.956 where: short stacking energy: -294.158 Base-Backbone interact. energy: -0.323 local terms energy: -298.432455 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -91.906 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -871.121193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.121193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.121193 (E_RNA) where: Base-Base interactions energy: -555.824 where: short stacking energy: -268.234 Base-Backbone interact. energy: -0.320 local terms energy: -278.977198 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -78.990 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -782.776495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.776495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.576495 (E_RNA) where: Base-Base interactions energy: -482.958 where: short stacking energy: -248.344 Base-Backbone interact. energy: -1.245 local terms energy: -264.374191 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -790.973006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.973006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.573006 (E_RNA) where: Base-Base interactions energy: -492.985 where: short stacking energy: -257.133 Base-Backbone interact. energy: -0.938 local terms energy: -264.650206 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -76.458 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -670.874494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.874494 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -203.169 Base-Backbone interact. energy: -0.341 local terms energy: -234.180180 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -529.811675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.811675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811675 (E_RNA) where: Base-Base interactions energy: -303.998 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.026 local terms energy: -225.787407 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -32.573 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -416.087641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.087641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.887641 (E_RNA) where: Base-Base interactions energy: -192.240 where: short stacking energy: -113.521 Base-Backbone interact. energy: 0.279 local terms energy: -189.926014 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -11.895 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -465.236413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.236413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.236413 (E_RNA) where: Base-Base interactions energy: -235.231 where: short stacking energy: -116.597 Base-Backbone interact. energy: -1.092 local terms energy: -192.913166 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -349.496512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.496512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.496512 (E_RNA) where: Base-Base interactions energy: -154.926 where: short stacking energy: -96.219 Base-Backbone interact. energy: 4.140 local terms energy: -162.709817 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -936.575482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.575482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.575482 (E_RNA) where: Base-Base interactions energy: -590.234 where: short stacking energy: -298.585 Base-Backbone interact. energy: -0.078 local terms energy: -310.263942 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -95.587 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -903.641325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.641325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.641325 (E_RNA) where: Base-Base interactions energy: -563.624 where: short stacking energy: -281.110 Base-Backbone interact. energy: -0.588 local terms energy: -303.429523 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -64.447 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -85.902 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -862.315908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.315908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.315908 (E_RNA) where: Base-Base interactions energy: -546.083 where: short stacking energy: -258.607 Base-Backbone interact. energy: -0.110 local terms energy: -280.122625 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -64.153 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -83.002 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -763.170947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.170947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.770947 (E_RNA) where: Base-Base interactions energy: -461.276 where: short stacking energy: -224.760 Base-Backbone interact. energy: 0.710 local terms energy: -270.205291 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: -32.400 (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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -772.870907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.870907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.870907 (E_RNA) where: Base-Base interactions energy: -475.314 where: short stacking energy: -232.847 Base-Backbone interact. energy: -0.199 local terms energy: -261.357820 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -77.048 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -710.904355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.904355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.704355 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -220.535 Base-Backbone interact. energy: -0.090 local terms energy: -253.252424 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: -34.200 (S_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: 151 Temperature: 1.200000 Total energy: -551.212630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.212630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212630 (E_RNA) where: Base-Base interactions energy: -346.047 where: short stacking energy: -189.353 Base-Backbone interact. energy: -0.232 local terms energy: -204.934132 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -47.664 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: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -476.662958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.662958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.462958 (E_RNA) where: Base-Base interactions energy: -248.028 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.569 local terms energy: -193.866040 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -402.847876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.847876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.847876 (E_RNA) where: Base-Base interactions energy: -195.849 where: short stacking energy: -127.685 Base-Backbone interact. energy: 2.830 local terms energy: -173.828390 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -353.123019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.123019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.923019 (E_RNA) where: Base-Base interactions energy: -165.960 where: short stacking energy: -101.700 Base-Backbone interact. energy: 0.195 local terms energy: -153.158246 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -930.228966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.228966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.028966 (E_RNA) where: Base-Base interactions energy: -587.257 where: short stacking energy: -313.326 Base-Backbone interact. energy: -0.025 local terms energy: -308.746977 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -91.525 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -907.266422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.266422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.266422 (E_RNA) where: Base-Base interactions energy: -570.872 where: short stacking energy: -270.717 Base-Backbone interact. energy: -1.098 local terms energy: -299.296743 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -84.690 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -867.812032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.812032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.812032 (E_RNA) where: Base-Base interactions energy: -536.434 where: short stacking energy: -263.008 Base-Backbone interact. energy: -0.721 local terms energy: -294.656907 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -91.562 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -780.060625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.060625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.860625 (E_RNA) where: Base-Base interactions energy: -485.034 where: short stacking energy: -243.426 Base-Backbone interact. energy: -1.171 local terms energy: -259.655056 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -739.800679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.800679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.600679 (E_RNA) where: Base-Base interactions energy: -445.775 where: short stacking energy: -224.764 Base-Backbone interact. energy: -0.120 local terms energy: -259.705394 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -68.811 Dist. restrs. and SS energy: -34.200 (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: 152 Temperature: 1.150000 Total energy: -707.329611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.329611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.329611 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -214.439 Base-Backbone interact. energy: -0.401 local terms energy: -235.606296 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -613.513367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.513367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.513367 (E_RNA) where: Base-Base interactions energy: -389.567 where: short stacking energy: -176.102 Base-Backbone interact. energy: -0.829 local terms energy: -223.116859 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -36.484 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: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -486.771588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.771588 (E_RNA) where: Base-Base interactions energy: -258.064 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.738 local terms energy: -191.969778 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -412.234753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.234753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.234753 (E_RNA) where: Base-Base interactions energy: -190.066 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.808 local terms energy: -185.361309 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -345.166997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.166997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.366997 (E_RNA) where: Base-Base interactions energy: -166.118 where: short stacking energy: -91.706 Base-Backbone interact. energy: 1.412 local terms energy: -151.661057 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -918.004253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.004253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.004253 (E_RNA) where: Base-Base interactions energy: -569.904 where: short stacking energy: -285.387 Base-Backbone interact. energy: -0.598 local terms energy: -311.502218 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -90.066 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -909.156588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.156588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.956588 (E_RNA) where: Base-Base interactions energy: -558.860 where: short stacking energy: -290.850 Base-Backbone interact. energy: -0.401 local terms energy: -315.695321 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -89.639 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -862.165108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.165108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.965108 (E_RNA) where: Base-Base interactions energy: -549.332 where: short stacking energy: -276.628 Base-Backbone interact. energy: -1.013 local terms energy: -277.620165 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -86.417 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -788.569831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.569831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.569831 (E_RNA) where: Base-Base interactions energy: -479.751 where: short stacking energy: -255.435 Base-Backbone interact. energy: -1.529 local terms energy: -271.289376 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -71.946 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -723.233523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.233523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.233523 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -232.877 Base-Backbone interact. energy: -0.611 local terms energy: -242.500922 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -711.832589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.832589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.632589 (E_RNA) where: Base-Base interactions energy: -442.858 where: short stacking energy: -213.552 Base-Backbone interact. energy: 2.558 local terms energy: -237.332672 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: -34.200 (S_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: 153 Temperature: 1.200000 Total energy: -610.797109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.797109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.797109 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -182.151 Base-Backbone interact. energy: 0.747 local terms energy: -237.268037 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -47.960 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: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -480.655731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.655731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.655731 (E_RNA) where: Base-Base interactions energy: -264.818 where: short stacking energy: -132.703 Base-Backbone interact. energy: 1.459 local terms energy: -181.296590 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -381.893561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.893561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.493561 (E_RNA) where: Base-Base interactions energy: -180.740 where: short stacking energy: -94.020 Base-Backbone interact. energy: -0.670 local terms energy: -168.083427 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: -32.400 (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: 153 Temperature: 1.350000 Total energy: -345.626442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.626442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.626442 (E_RNA) where: Base-Base interactions energy: -157.098 where: short stacking energy: -69.530 Base-Backbone interact. energy: -2.046 local terms energy: -150.482821 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: 14.441 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. 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: -917.286380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.286380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.286380 (E_RNA) where: Base-Base interactions energy: -568.829 where: short stacking energy: -287.663 Base-Backbone interact. energy: 0.378 local terms energy: -312.834695 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -64.973 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -90.326 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -918.746837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.746837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.746837 (E_RNA) where: Base-Base interactions energy: -574.523 where: short stacking energy: -286.447 Base-Backbone interact. energy: -1.238 local terms energy: -306.986167 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -49.443 tors. eta vs tors. theta energy: -91.574 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -850.422263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.422263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.422263 (E_RNA) where: Base-Base interactions energy: -539.710 where: short stacking energy: -254.644 Base-Backbone interact. energy: 0.635 local terms energy: -275.347937 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -787.912968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.912968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.912968 (E_RNA) where: Base-Base interactions energy: -491.706 where: short stacking energy: -232.375 Base-Backbone interact. energy: -0.300 local terms energy: -259.907672 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -700.607316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.607316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.407316 (E_RNA) where: Base-Base interactions energy: -425.782 where: short stacking energy: -198.338 Base-Backbone interact. energy: -0.220 local terms energy: -240.404377 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: -34.200 (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: 154 Temperature: 1.150000 Total energy: -712.177355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.177355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.177355 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -219.322 Base-Backbone interact. energy: -0.221 local terms energy: -233.613679 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -612.502090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.502090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.502090 (E_RNA) where: Base-Base interactions energy: -393.318 where: short stacking energy: -196.993 Base-Backbone interact. energy: -1.150 local terms energy: -218.033625 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -44.049 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -489.887408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.887408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.887408 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -128.761 Base-Backbone interact. energy: 2.829 local terms energy: -207.330961 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -380.665691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.665691 (E_RNA) where: Base-Base interactions energy: -173.594 where: short stacking energy: -100.242 Base-Backbone interact. energy: -1.165 local terms energy: -169.907553 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -355.447911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.447911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.447911 (E_RNA) where: Base-Base interactions energy: -157.398 where: short stacking energy: -90.578 Base-Backbone interact. energy: 0.237 local terms energy: -162.287267 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. 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: -935.327913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.327913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.327913 (E_RNA) where: Base-Base interactions energy: -574.277 where: short stacking energy: -301.791 Base-Backbone interact. energy: -0.295 local terms energy: -324.755979 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -96.582 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -908.899826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.899826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.899826 (E_RNA) where: Base-Base interactions energy: -571.477 where: short stacking energy: -277.931 Base-Backbone interact. energy: -1.598 local terms energy: -299.825356 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -85.116 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -833.076354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.076354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.076354 (E_RNA) where: Base-Base interactions energy: -531.633 where: short stacking energy: -246.413 Base-Backbone interact. energy: -0.613 local terms energy: -264.830544 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -792.808197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.808197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.808197 (E_RNA) where: Base-Base interactions energy: -482.064 where: short stacking energy: -229.759 Base-Backbone interact. energy: -0.245 local terms energy: -274.499984 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -67.549 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -716.125960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.125960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.725960 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -206.871 Base-Backbone interact. energy: -0.482 local terms energy: -258.494323 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -683.090884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.090884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.690884 (E_RNA) where: Base-Base interactions energy: -414.393 where: short stacking energy: -210.784 Base-Backbone interact. energy: -0.616 local terms energy: -235.681218 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: -32.400 (S_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: 155 Temperature: 1.200000 Total energy: -667.497945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.497945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.497945 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -208.751 Base-Backbone interact. energy: -0.087 local terms energy: -234.348821 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -55.953 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: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -477.690709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.690709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.690709 (E_RNA) where: Base-Base interactions energy: -260.404 where: short stacking energy: -121.550 Base-Backbone interact. energy: 0.795 local terms energy: -182.081705 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -393.721644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.721644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.521644 (E_RNA) where: Base-Base interactions energy: -182.673 where: short stacking energy: -98.207 Base-Backbone interact. energy: -1.230 local terms energy: -175.619286 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: -34.200 (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: 155 Temperature: 1.350000 Total energy: -358.293214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.293214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.293214 (E_RNA) where: Base-Base interactions energy: -155.536 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.206 local terms energy: -166.551387 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -923.315584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.315584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.315584 (E_RNA) where: Base-Base interactions energy: -584.807 where: short stacking energy: -280.727 Base-Backbone interact. energy: -0.582 local terms energy: -301.926956 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -65.217 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -87.357 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -887.497174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.497174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.497174 (E_RNA) where: Base-Base interactions energy: -554.189 where: short stacking energy: -288.820 Base-Backbone interact. energy: -0.242 local terms energy: -297.066921 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -81.437 Dist. restrs. and SS energy: -36.000 (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: 156 Temperature: 1.000000 Total energy: -841.374138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.374138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.374138 (E_RNA) where: Base-Base interactions energy: -519.957 where: short stacking energy: -256.689 Base-Backbone interact. energy: 0.112 local terms energy: -285.528966 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -72.954 Dist. restrs. and SS energy: -36.000 (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: 156 Temperature: 1.050000 Total energy: -800.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.833104 (E_RNA) where: Base-Base interactions energy: -507.527 where: short stacking energy: -233.389 Base-Backbone interact. energy: -0.487 local terms energy: -256.819408 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -755.595914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.595914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.595914 (E_RNA) where: Base-Base interactions energy: -469.201 where: short stacking energy: -237.090 Base-Backbone interact. energy: -0.313 local terms energy: -250.081475 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -64.268 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -665.720879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.720879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.720879 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -188.978 Base-Backbone interact. energy: -1.041 local terms energy: -229.061003 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -616.574303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.574303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.574303 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -180.858 Base-Backbone interact. energy: -0.788 local terms energy: -217.403380 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -39.360 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -495.271277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.271277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.871277 (E_RNA) where: Base-Base interactions energy: -265.934 where: short stacking energy: -129.823 Base-Backbone interact. energy: -2.577 local terms energy: -194.360100 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -360.374131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.374131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.374131 (E_RNA) where: Base-Base interactions energy: -161.491 where: short stacking energy: -89.834 Base-Backbone interact. energy: 1.289 local terms energy: -164.171412 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -373.896900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.896900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.696900 (E_RNA) where: Base-Base interactions energy: -162.916 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.004 local terms energy: -176.776512 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -936.086369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.086369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.886369 (E_RNA) where: Base-Base interactions energy: -606.674 where: short stacking energy: -294.696 Base-Backbone interact. energy: -0.279 local terms energy: -294.932781 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -89.789 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -894.751449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.751449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.351449 (E_RNA) where: Base-Base interactions energy: -563.225 where: short stacking energy: -288.792 Base-Backbone interact. energy: -0.397 local terms energy: -298.728954 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -66.622 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -84.552 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -802.821405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.821405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.821405 (E_RNA) where: Base-Base interactions energy: -482.341 where: short stacking energy: -244.186 Base-Backbone interact. energy: -0.240 local terms energy: -284.240444 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -46.045 tors. eta vs tors. theta energy: -74.400 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -801.288576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.288576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.288576 (E_RNA) where: Base-Base interactions energy: -492.223 where: short stacking energy: -256.340 Base-Backbone interact. energy: -0.133 local terms energy: -272.932825 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -799.912890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.912890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.512890 (E_RNA) where: Base-Base interactions energy: -499.216 where: short stacking energy: -218.609 Base-Backbone interact. energy: -0.900 local terms energy: -267.397019 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -67.225 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -678.145875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.145875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.145875 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -210.212 Base-Backbone interact. energy: -0.568 local terms energy: -249.993014 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -57.356 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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -612.928786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.928786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.928786 (E_RNA) where: Base-Base interactions energy: -358.994 where: short stacking energy: -179.441 Base-Backbone interact. energy: -0.104 local terms energy: -217.830687 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -501.620251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.620251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.420251 (E_RNA) where: Base-Base interactions energy: -284.346 where: short stacking energy: -149.614 Base-Backbone interact. energy: -1.174 local terms energy: -181.900208 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -378.543002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.543002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.543002 (E_RNA) where: Base-Base interactions energy: -161.702 where: short stacking energy: -99.450 Base-Backbone interact. energy: -1.319 local terms energy: -179.521268 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -373.629524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.629524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.629524 (E_RNA) where: Base-Base interactions energy: -163.406 where: short stacking energy: -91.598 Base-Backbone interact. energy: -0.779 local terms energy: -173.444331 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -12.864 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -923.318026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.318026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.318026 (E_RNA) where: Base-Base interactions energy: -599.400 where: short stacking energy: -295.246 Base-Backbone interact. energy: -0.070 local terms energy: -287.848119 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -86.960 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -891.496101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.496101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.496101 (E_RNA) where: Base-Base interactions energy: -544.864 where: short stacking energy: -275.494 Base-Backbone interact. energy: -0.846 local terms energy: -309.786533 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -86.674 Dist. restrs. and SS energy: -36.000 (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: 158 Temperature: 1.000000 Total energy: -836.894560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.894560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.894560 (E_RNA) where: Base-Base interactions energy: -541.492 where: short stacking energy: -267.699 Base-Backbone interact. energy: -0.878 local terms energy: -258.525192 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -812.904017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.904017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.904017 (E_RNA) where: Base-Base interactions energy: -502.750 where: short stacking energy: -260.805 Base-Backbone interact. energy: -0.191 local terms energy: -273.962759 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -700.401236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.401236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.401236 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -218.668 Base-Backbone interact. energy: 0.061 local terms energy: -261.548618 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -60.240 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -56.554 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -769.402486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.402486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.402486 (E_RNA) where: Base-Base interactions energy: -472.349 where: short stacking energy: -226.575 Base-Backbone interact. energy: 0.321 local terms energy: -261.374549 where: bonds (distance) C4'-P energy: -59.183 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -603.474953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.474953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.474953 (E_RNA) where: Base-Base interactions energy: -353.699 where: short stacking energy: -182.674 Base-Backbone interact. energy: -0.588 local terms energy: -213.188542 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -523.612561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.612561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.612561 (E_RNA) where: Base-Base interactions energy: -295.992 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.187 local terms energy: -191.434049 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -391.778262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.778262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.578262 (E_RNA) where: Base-Base interactions energy: -194.616 where: short stacking energy: -110.102 Base-Backbone interact. energy: 1.841 local terms energy: -164.803153 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: -34.200 (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: 158 Temperature: 1.350000 Total energy: -383.384022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.384022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.184022 (E_RNA) where: Base-Base interactions energy: -187.012 where: short stacking energy: -94.793 Base-Backbone interact. energy: -0.219 local terms energy: -161.953730 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -927.314621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.314621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.314621 (E_RNA) where: Base-Base interactions energy: -590.091 where: short stacking energy: -294.329 Base-Backbone interact. energy: -0.263 local terms energy: -300.961003 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -89.227 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -892.079174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.079174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.079174 (E_RNA) where: Base-Base interactions energy: -561.560 where: short stacking energy: -256.118 Base-Backbone interact. energy: 0.191 local terms energy: -294.709807 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -56.970 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: -36.000 (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: 159 Temperature: 1.000000 Total energy: -820.389043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.389043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.389043 (E_RNA) where: Base-Base interactions energy: -511.469 where: short stacking energy: -247.008 Base-Backbone interact. energy: -0.136 local terms energy: -272.784426 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -71.198 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -819.517526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.517526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.917526 (E_RNA) where: Base-Base interactions energy: -517.842 where: short stacking energy: -272.330 Base-Backbone interact. energy: -1.200 local terms energy: -269.875286 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -82.036 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -701.270296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.270296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.270296 (E_RNA) where: Base-Base interactions energy: -457.044 where: short stacking energy: -222.453 Base-Backbone interact. energy: -2.418 local terms energy: -241.808513 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -64.277 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -712.134952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.134952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.134952 (E_RNA) where: Base-Base interactions energy: -438.199 where: short stacking energy: -194.217 Base-Backbone interact. energy: -0.316 local terms energy: -237.619994 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -631.154343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.154343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954343 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -169.435 Base-Backbone interact. energy: 0.873 local terms energy: -205.922588 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -509.366549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.366549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.366549 (E_RNA) where: Base-Base interactions energy: -276.143 where: short stacking energy: -152.033 Base-Backbone interact. energy: 4.366 local terms energy: -201.589764 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -385.766719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.766719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.566719 (E_RNA) where: Base-Base interactions energy: -172.677 where: short stacking energy: -109.494 Base-Backbone interact. energy: 1.448 local terms energy: -180.337199 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: -34.200 (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: 159 Temperature: 1.350000 Total energy: -371.097356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.097356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.697356 (E_RNA) where: Base-Base interactions energy: -171.152 where: short stacking energy: -97.305 Base-Backbone interact. energy: -1.324 local terms energy: -166.222065 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -915.200999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.200999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.200999 (E_RNA) where: Base-Base interactions energy: -574.218 where: short stacking energy: -284.047 Base-Backbone interact. energy: -0.410 local terms energy: -304.573320 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -51.376 tors. eta vs tors. theta energy: -90.141 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -898.873322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.873322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.873322 (E_RNA) where: Base-Base interactions energy: -573.020 where: short stacking energy: -277.407 Base-Backbone interact. energy: -0.553 local terms energy: -289.300287 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -83.999 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -841.089360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.089360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.889360 (E_RNA) where: Base-Base interactions energy: -524.961 where: short stacking energy: -264.492 Base-Backbone interact. energy: -0.371 local terms energy: -281.557273 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -83.480 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -827.306395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.306395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.306395 (E_RNA) where: Base-Base interactions energy: -512.945 where: short stacking energy: -261.019 Base-Backbone interact. energy: -1.494 local terms energy: -276.867500 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -77.996 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -736.731210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.731210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.731210 (E_RNA) where: Base-Base interactions energy: -459.811 where: short stacking energy: -230.461 Base-Backbone interact. energy: -0.556 local terms energy: -240.364233 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -724.019510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.019510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.019510 (E_RNA) where: Base-Base interactions energy: -462.137 where: short stacking energy: -214.531 Base-Backbone interact. energy: -1.364 local terms energy: -260.517803 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -67.877 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: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -614.003132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.003132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003132 (E_RNA) where: Base-Base interactions energy: -364.924 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.249 local terms energy: -212.830181 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -535.597422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.597422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.597422 (E_RNA) where: Base-Base interactions energy: -305.358 where: short stacking energy: -146.743 Base-Backbone interact. energy: 0.429 local terms energy: -194.668793 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -396.108942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.108942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.108942 (E_RNA) where: Base-Base interactions energy: -191.840 where: short stacking energy: -126.967 Base-Backbone interact. energy: -0.902 local terms energy: -167.366921 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -379.936850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.936850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.336850 (E_RNA) where: Base-Base interactions energy: -188.633 where: short stacking energy: -100.648 Base-Backbone interact. energy: 0.253 local terms energy: -160.956836 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -901.806588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.806588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.806588 (E_RNA) where: Base-Base interactions energy: -557.101 where: short stacking energy: -273.137 Base-Backbone interact. energy: -1.125 local terms energy: -307.580859 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -904.012431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.012431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.012431 (E_RNA) where: Base-Base interactions energy: -583.310 where: short stacking energy: -285.365 Base-Backbone interact. energy: -0.134 local terms energy: -284.568515 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -92.111 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -842.227585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.227585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.227585 (E_RNA) where: Base-Base interactions energy: -529.268 where: short stacking energy: -261.589 Base-Backbone interact. energy: -0.984 local terms energy: -275.975901 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -82.438 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -793.487324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.487324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.487324 (E_RNA) where: Base-Base interactions energy: -496.347 where: short stacking energy: -232.624 Base-Backbone interact. energy: 0.234 local terms energy: -261.374684 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -724.660718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.660718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.660718 (E_RNA) where: Base-Base interactions energy: -459.664 where: short stacking energy: -209.940 Base-Backbone interact. energy: -0.455 local terms energy: -228.541203 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -682.645408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.645408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.645408 (E_RNA) where: Base-Base interactions energy: -454.476 where: short stacking energy: -218.206 Base-Backbone interact. energy: -0.661 local terms energy: -227.509104 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -59.173 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -585.097828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.097828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097828 (E_RNA) where: Base-Base interactions energy: -341.412 where: short stacking energy: -145.348 Base-Backbone interact. energy: 1.512 local terms energy: -209.198658 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -523.291387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.291387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.091387 (E_RNA) where: Base-Base interactions energy: -288.816 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.761 local terms energy: -199.514292 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -409.431716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.431716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.231716 (E_RNA) where: Base-Base interactions energy: -186.146 where: short stacking energy: -103.027 Base-Backbone interact. energy: -0.433 local terms energy: -188.652421 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -385.322598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.322598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.322598 (E_RNA) where: Base-Base interactions energy: -181.078 where: short stacking energy: -98.533 Base-Backbone interact. energy: -0.361 local terms energy: -167.883368 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: -36.000 (S_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: 162 Temperature: 0.900000 Total energy: -901.654729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.654729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.454729 (E_RNA) where: Base-Base interactions energy: -570.357 where: short stacking energy: -283.315 Base-Backbone interact. energy: 0.121 local terms energy: -297.218857 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -88.738 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -888.945400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.945400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.945400 (E_RNA) where: Base-Base interactions energy: -568.086 where: short stacking energy: -260.164 Base-Backbone interact. energy: -0.276 local terms energy: -284.583377 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -81.235 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -841.840017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.840017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.840017 (E_RNA) where: Base-Base interactions energy: -514.656 where: short stacking energy: -261.105 Base-Backbone interact. energy: -0.191 local terms energy: -290.992634 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -781.106180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.106180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.906180 (E_RNA) where: Base-Base interactions energy: -487.502 where: short stacking energy: -244.654 Base-Backbone interact. energy: -0.728 local terms energy: -258.676020 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -66.620 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -739.946569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.946569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.946569 (E_RNA) where: Base-Base interactions energy: -449.999 where: short stacking energy: -223.440 Base-Backbone interact. energy: -0.168 local terms energy: -253.779597 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -706.098197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.098197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.098197 (E_RNA) where: Base-Base interactions energy: -465.227 where: short stacking energy: -227.363 Base-Backbone interact. energy: 2.184 local terms energy: -243.054357 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -63.410 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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -615.969791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.969791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769791 (E_RNA) where: Base-Base interactions energy: -354.373 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.367 local terms energy: -227.029470 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -484.460452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.460452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.260452 (E_RNA) where: Base-Base interactions energy: -274.480 where: short stacking energy: -134.444 Base-Backbone interact. energy: 0.567 local terms energy: -176.347193 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -403.855285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.855285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.855285 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -98.650 Base-Backbone interact. energy: -2.186 local terms energy: -165.362453 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -381.847115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.847115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.847115 (E_RNA) where: Base-Base interactions energy: -174.352 where: short stacking energy: -96.959 Base-Backbone interact. energy: -0.464 local terms energy: -171.031285 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: -36.000 (S_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: 163 Temperature: 0.900000 Total energy: -912.685359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.685359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.685359 (E_RNA) where: Base-Base interactions energy: -573.715 where: short stacking energy: -277.002 Base-Backbone interact. energy: 0.220 local terms energy: -303.190098 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -66.154 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -82.986 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -914.913608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.913608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.913608 (E_RNA) where: Base-Base interactions energy: -576.952 where: short stacking energy: -285.165 Base-Backbone interact. energy: 0.001 local terms energy: -301.961937 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -88.372 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -847.341980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.341980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.341980 (E_RNA) where: Base-Base interactions energy: -512.313 where: short stacking energy: -253.499 Base-Backbone interact. energy: -0.307 local terms energy: -298.721932 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -84.077 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -797.979373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.979373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.979373 (E_RNA) where: Base-Base interactions energy: -479.873 where: short stacking energy: -245.490 Base-Backbone interact. energy: -0.075 local terms energy: -282.031471 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -715.664737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.664737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.464737 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -207.285 Base-Backbone interact. energy: -0.758 local terms energy: -239.075079 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -683.889035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.889035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.889035 (E_RNA) where: Base-Base interactions energy: -462.625 where: short stacking energy: -235.791 Base-Backbone interact. energy: -1.274 local terms energy: -219.990455 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -60.049 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: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -572.166800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.166800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.766800 (E_RNA) where: Base-Base interactions energy: -325.350 where: short stacking energy: -150.619 Base-Backbone interact. energy: 1.094 local terms energy: -215.511319 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -509.126126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.126126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.126126 (E_RNA) where: Base-Base interactions energy: -286.657 where: short stacking energy: -136.090 Base-Backbone interact. energy: 5.195 local terms energy: -191.664443 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -390.110537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.110537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.110537 (E_RNA) where: Base-Base interactions energy: -184.063 where: short stacking energy: -93.894 Base-Backbone interact. energy: 0.481 local terms energy: -170.529320 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -368.653826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.653826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.653826 (E_RNA) where: Base-Base interactions energy: -160.388 where: short stacking energy: -85.884 Base-Backbone interact. energy: -0.038 local terms energy: -172.227478 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: -36.000 (S_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: 164 Temperature: 0.900000 Total energy: -911.543039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.543039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.543039 (E_RNA) where: Base-Base interactions energy: -578.810 where: short stacking energy: -282.158 Base-Backbone interact. energy: -0.131 local terms energy: -296.601770 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -86.133 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -894.947867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.947867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.747867 (E_RNA) where: Base-Base interactions energy: -568.783 where: short stacking energy: -288.815 Base-Backbone interact. energy: -0.343 local terms energy: -291.621951 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -92.003 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -840.312066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.312066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.312066 (E_RNA) where: Base-Base interactions energy: -528.614 where: short stacking energy: -272.415 Base-Backbone interact. energy: 0.937 local terms energy: -276.635437 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -78.765 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -787.451157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.451157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.451157 (E_RNA) where: Base-Base interactions energy: -494.941 where: short stacking energy: -239.672 Base-Backbone interact. energy: -0.066 local terms energy: -256.443926 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -67.711 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -705.553075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.553075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.553075 (E_RNA) where: Base-Base interactions energy: -464.390 where: short stacking energy: -229.095 Base-Backbone interact. energy: -0.908 local terms energy: -240.254834 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -65.194 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -679.330568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.330568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.130568 (E_RNA) where: Base-Base interactions energy: -402.813 where: short stacking energy: -178.601 Base-Backbone interact. energy: -0.357 local terms energy: -241.960873 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -612.239950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.239950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239950 (E_RNA) where: Base-Base interactions energy: -364.930 where: short stacking energy: -164.453 Base-Backbone interact. energy: -1.037 local terms energy: -210.273252 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -497.790928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.790928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.790928 (E_RNA) where: Base-Base interactions energy: -266.469 where: short stacking energy: -142.559 Base-Backbone interact. energy: 3.346 local terms energy: -198.667849 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -470.912542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.912542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.712542 (E_RNA) where: Base-Base interactions energy: -245.170 where: short stacking energy: -137.491 Base-Backbone interact. energy: 1.773 local terms energy: -193.314718 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: -34.200 (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: 164 Temperature: 1.350000 Total energy: -350.714269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.714269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.714269 (E_RNA) where: Base-Base interactions energy: -167.577 where: short stacking energy: -90.544 Base-Backbone interact. energy: 0.008 local terms energy: -147.145301 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: -36.000 (S_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: 165 Temperature: 0.900000 Total energy: -927.266893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.266893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.266893 (E_RNA) where: Base-Base interactions energy: -592.155 where: short stacking energy: -289.269 Base-Backbone interact. energy: -0.864 local terms energy: -298.248065 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -83.424 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -908.219384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.219384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.219384 (E_RNA) where: Base-Base interactions energy: -572.183 where: short stacking energy: -277.014 Base-Backbone interact. energy: -0.544 local terms energy: -299.492027 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -86.955 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -874.796141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.796141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.796141 (E_RNA) where: Base-Base interactions energy: -547.223 where: short stacking energy: -276.463 Base-Backbone interact. energy: -0.125 local terms energy: -291.448504 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -77.093 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -812.731282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.731282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.731282 (E_RNA) where: Base-Base interactions energy: -514.346 where: short stacking energy: -250.473 Base-Backbone interact. energy: -0.344 local terms energy: -262.040953 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -728.503053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.503053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.503053 (E_RNA) where: Base-Base interactions energy: -463.583 where: short stacking energy: -233.650 Base-Backbone interact. energy: -0.742 local terms energy: -264.178844 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -71.466 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -695.234803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.234803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.034803 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -193.741 Base-Backbone interact. energy: -2.231 local terms energy: -225.220227 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -632.631073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.631073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.431073 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.423 local terms energy: -224.221620 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -480.668069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.668069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.668069 (E_RNA) where: Base-Base interactions energy: -245.643 where: short stacking energy: -121.359 Base-Backbone interact. energy: 0.131 local terms energy: -199.155469 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -459.552136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.552136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.552135 (E_RNA) where: Base-Base interactions energy: -230.891 where: short stacking energy: -103.469 Base-Backbone interact. energy: -1.534 local terms energy: -191.126423 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -361.013156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.013156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.813156 (E_RNA) where: Base-Base interactions energy: -160.791 where: short stacking energy: -82.226 Base-Backbone interact. energy: -1.084 local terms energy: -164.937727 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -938.611812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.611812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.611812 (E_RNA) where: Base-Base interactions energy: -598.265 where: short stacking energy: -295.894 Base-Backbone interact. energy: -0.372 local terms energy: -303.974885 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -90.235 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -887.436885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.436885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.436885 (E_RNA) where: Base-Base interactions energy: -571.338 where: short stacking energy: -276.390 Base-Backbone interact. energy: -0.789 local terms energy: -279.310167 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -900.503889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.503889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.503889 (E_RNA) where: Base-Base interactions energy: -573.962 where: short stacking energy: -274.600 Base-Backbone interact. energy: -0.101 local terms energy: -290.440931 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -83.874 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -815.857296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.857296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.857296 (E_RNA) where: Base-Base interactions energy: -522.791 where: short stacking energy: -235.647 Base-Backbone interact. energy: 2.952 local terms energy: -260.017935 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -730.222756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.222756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.222756 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -201.335 Base-Backbone interact. energy: -1.924 local terms energy: -259.888181 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -690.631262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.631262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.631262 (E_RNA) where: Base-Base interactions energy: -444.389 where: short stacking energy: -214.634 Base-Backbone interact. energy: -0.338 local terms energy: -245.904407 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -67.901 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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -626.006677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.006677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006677 (E_RNA) where: Base-Base interactions energy: -382.315 where: short stacking energy: -168.692 Base-Backbone interact. energy: 2.771 local terms energy: -210.462665 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -451.420143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.420143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.020143 (E_RNA) where: Base-Base interactions energy: -235.822 where: short stacking energy: -112.703 Base-Backbone interact. energy: -1.379 local terms energy: -181.819374 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -11.476 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -355.134614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.134614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.134614 (E_RNA) where: Base-Base interactions energy: -158.178 where: short stacking energy: -87.290 Base-Backbone interact. energy: -0.957 local terms energy: -159.999843 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -418.233324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.233324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.833324 (E_RNA) where: Base-Base interactions energy: -205.691 where: short stacking energy: -102.870 Base-Backbone interact. energy: -1.546 local terms energy: -178.596876 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -929.142253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.142253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.142253 (E_RNA) where: Base-Base interactions energy: -580.644 where: short stacking energy: -269.090 Base-Backbone interact. energy: 0.242 local terms energy: -312.739692 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -88.196 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -914.390386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.390386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.190386 (E_RNA) where: Base-Base interactions energy: -585.963 where: short stacking energy: -279.827 Base-Backbone interact. energy: -0.297 local terms energy: -293.930507 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -81.943 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -899.371274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.371274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.371274 (E_RNA) where: Base-Base interactions energy: -580.841 where: short stacking energy: -293.097 Base-Backbone interact. energy: 1.582 local terms energy: -284.112072 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -87.035 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -801.665443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.665443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.665443 (E_RNA) where: Base-Base interactions energy: -496.861 where: short stacking energy: -226.302 Base-Backbone interact. energy: -1.057 local terms energy: -267.747860 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -75.989 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -714.930435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.930435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.930435 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -209.718 Base-Backbone interact. energy: 1.069 local terms energy: -253.956603 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -661.813880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.813880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.813880 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -222.364 Base-Backbone interact. energy: -0.268 local terms energy: -231.942862 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -55.961 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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -651.552143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.152143 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -204.459 Base-Backbone interact. energy: -0.350 local terms energy: -225.422597 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -452.543956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.543956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.343956 (E_RNA) where: Base-Base interactions energy: -231.908 where: short stacking energy: -126.236 Base-Backbone interact. energy: -0.085 local terms energy: -186.350861 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -351.403584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.403584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.403584 (E_RNA) where: Base-Base interactions energy: -158.744 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.260 local terms energy: -156.400474 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: 4.913 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -445.501638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.501638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.301638 (E_RNA) where: Base-Base interactions energy: -251.495 where: short stacking energy: -115.454 Base-Backbone interact. energy: -1.133 local terms energy: -158.674055 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -919.114428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.114428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.114428 (E_RNA) where: Base-Base interactions energy: -581.388 where: short stacking energy: -285.014 Base-Backbone interact. energy: -1.165 local terms energy: -300.561323 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -64.388 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -88.141 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -899.474520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.474520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.474520 (E_RNA) where: Base-Base interactions energy: -566.727 where: short stacking energy: -279.393 Base-Backbone interact. energy: 0.471 local terms energy: -297.218579 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -87.040 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -884.307610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.307610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.107610 (E_RNA) where: Base-Base interactions energy: -543.141 where: short stacking energy: -284.117 Base-Backbone interact. energy: 1.860 local terms energy: -308.826669 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -765.244395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.244395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.244395 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -230.861 Base-Backbone interact. energy: 1.850 local terms energy: -254.853999 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -731.807232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.807232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.807232 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -214.327 Base-Backbone interact. energy: -1.302 local terms energy: -253.041122 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -669.179449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.179449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.179449 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -190.844 Base-Backbone interact. energy: -0.579 local terms energy: -233.420950 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -46.043 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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -616.450959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.450959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250959 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -167.435 Base-Backbone interact. energy: 1.556 local terms energy: -220.196753 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -433.162660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.162660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.162660 (E_RNA) where: Base-Base interactions energy: -206.042 where: short stacking energy: -111.402 Base-Backbone interact. energy: -1.318 local terms energy: -189.803510 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -450.739977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.739977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.539977 (E_RNA) where: Base-Base interactions energy: -252.707 where: short stacking energy: -121.445 Base-Backbone interact. energy: 3.938 local terms energy: -167.771422 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: -34.200 (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: 168 Temperature: 1.350000 Total energy: -390.035694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.035694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.835694 (E_RNA) where: Base-Base interactions energy: -165.054 where: short stacking energy: -89.031 Base-Backbone interact. energy: -1.001 local terms energy: -189.781133 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -928.689346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.689346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.689346 (E_RNA) where: Base-Base interactions energy: -581.447 where: short stacking energy: -284.648 Base-Backbone interact. energy: -0.819 local terms energy: -310.423726 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -80.358 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -915.096858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.096858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.096858 (E_RNA) where: Base-Base interactions energy: -585.255 where: short stacking energy: -275.019 Base-Backbone interact. energy: -0.160 local terms energy: -293.681240 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -86.754 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -845.323806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.323806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.323806 (E_RNA) where: Base-Base interactions energy: -532.398 where: short stacking energy: -260.986 Base-Backbone interact. energy: 1.465 local terms energy: -278.390717 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -79.383 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -786.247297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.247297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.247297 (E_RNA) where: Base-Base interactions energy: -496.665 where: short stacking energy: -232.587 Base-Backbone interact. energy: -1.019 local terms energy: -252.563686 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -770.345389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.345389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.345389 (E_RNA) where: Base-Base interactions energy: -484.095 where: short stacking energy: -232.663 Base-Backbone interact. energy: -0.353 local terms energy: -249.897144 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -64.196 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -671.574389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.574389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.574389 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -198.779 Base-Backbone interact. energy: -0.748 local terms energy: -232.607177 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -53.091 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -593.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.581762 (E_RNA) where: Base-Base interactions energy: -359.971 where: short stacking energy: -166.539 Base-Backbone interact. energy: -1.280 local terms energy: -196.330713 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -467.002327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.002327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.602327 (E_RNA) where: Base-Base interactions energy: -262.837 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.898 local terms energy: -170.866901 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -383.261224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.261224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.261224 (E_RNA) where: Base-Base interactions energy: -175.499 where: short stacking energy: -102.954 Base-Backbone interact. energy: 0.301 local terms energy: -172.062642 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -364.971268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.971268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.571268 (E_RNA) where: Base-Base interactions energy: -160.430 where: short stacking energy: -83.131 Base-Backbone interact. energy: -1.726 local terms energy: -170.416200 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -937.834501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.834501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.834501 (E_RNA) where: Base-Base interactions energy: -597.389 where: short stacking energy: -288.803 Base-Backbone interact. energy: -0.021 local terms energy: -304.424537 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -47.076 tors. eta vs tors. theta energy: -82.963 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -895.792171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.792171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.792171 (E_RNA) where: Base-Base interactions energy: -567.265 where: short stacking energy: -276.778 Base-Backbone interact. energy: 0.535 local terms energy: -293.062204 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -66.350 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -84.491 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -865.401274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.401274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.401274 (E_RNA) where: Base-Base interactions energy: -542.172 where: short stacking energy: -268.063 Base-Backbone interact. energy: -1.349 local terms energy: -285.880063 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -82.133 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -772.767402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.767402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.767402 (E_RNA) where: Base-Base interactions energy: -491.715 where: short stacking energy: -225.033 Base-Backbone interact. energy: -0.169 local terms energy: -244.883016 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -66.288 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -730.476785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.476785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.476785 (E_RNA) where: Base-Base interactions energy: -460.349 where: short stacking energy: -198.321 Base-Backbone interact. energy: 0.439 local terms energy: -234.566800 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -668.531292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.531292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.531292 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -204.463 Base-Backbone interact. energy: -0.187 local terms energy: -242.408791 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -54.097 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -542.176186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.176186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.176186 (E_RNA) where: Base-Base interactions energy: -289.419 where: short stacking energy: -131.747 Base-Backbone interact. energy: -2.179 local terms energy: -214.578236 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -484.123703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.123703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.123703 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -120.323 Base-Backbone interact. energy: -0.830 local terms energy: -187.767822 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -389.148404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.148404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.748404 (E_RNA) where: Base-Base interactions energy: -186.933 where: short stacking energy: -111.702 Base-Backbone interact. energy: 2.528 local terms energy: -172.343188 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -356.234231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.234231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.234231 (E_RNA) where: Base-Base interactions energy: -154.696 where: short stacking energy: -87.777 Base-Backbone interact. energy: -2.111 local terms energy: -163.426906 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -936.568286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.568286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.568286 (E_RNA) where: Base-Base interactions energy: -590.074 where: short stacking energy: -299.626 Base-Backbone interact. energy: -1.247 local terms energy: -309.247500 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -51.423 tors. eta vs tors. theta energy: -87.059 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -886.686075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.686075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.686075 (E_RNA) where: Base-Base interactions energy: -552.872 where: short stacking energy: -278.008 Base-Backbone interact. energy: -0.400 local terms energy: -297.413646 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -85.798 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -886.363189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.363189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.363189 (E_RNA) where: Base-Base interactions energy: -558.809 where: short stacking energy: -276.325 Base-Backbone interact. energy: 1.192 local terms energy: -292.746315 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -90.923 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -766.806148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.806148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.806148 (E_RNA) where: Base-Base interactions energy: -469.080 where: short stacking energy: -223.348 Base-Backbone interact. energy: -0.749 local terms energy: -260.977678 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -755.249689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.249689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.249689 (E_RNA) where: Base-Base interactions energy: -468.959 where: short stacking energy: -217.629 Base-Backbone interact. energy: -0.658 local terms energy: -249.632120 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -701.889546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.889546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.889546 (E_RNA) where: Base-Base interactions energy: -454.088 where: short stacking energy: -221.089 Base-Backbone interact. energy: -0.791 local terms energy: -247.010221 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -58.646 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: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -546.281996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.281996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.081996 (E_RNA) where: Base-Base interactions energy: -311.741 where: short stacking energy: -155.866 Base-Backbone interact. energy: 0.031 local terms energy: -200.372188 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -60.083 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -477.488372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.488372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.288372 (E_RNA) where: Base-Base interactions energy: -257.692 where: short stacking energy: -113.866 Base-Backbone interact. energy: -1.296 local terms energy: -184.300053 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -391.916000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.916000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.516000 (E_RNA) where: Base-Base interactions energy: -186.670 where: short stacking energy: -104.816 Base-Backbone interact. energy: -0.558 local terms energy: -172.288693 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -358.770113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.770113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.370113 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -90.057 Base-Backbone interact. energy: -0.679 local terms energy: -171.962229 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -939.857449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.857449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.657449 (E_RNA) where: Base-Base interactions energy: -595.739 where: short stacking energy: -295.126 Base-Backbone interact. energy: -0.217 local terms energy: -309.700692 where: bonds (distance) C4'-P energy: -58.167 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -91.744 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -882.112842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.112842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.112842 (E_RNA) where: Base-Base interactions energy: -547.439 where: short stacking energy: -265.784 Base-Backbone interact. energy: -0.199 local terms energy: -298.474637 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -85.640 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -899.196460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.196460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.196460 (E_RNA) where: Base-Base interactions energy: -568.220 where: short stacking energy: -262.622 Base-Backbone interact. energy: -0.738 local terms energy: -294.238643 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -795.732506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.732506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.732506 (E_RNA) where: Base-Base interactions energy: -492.430 where: short stacking energy: -236.586 Base-Backbone interact. energy: -0.320 local terms energy: -266.982481 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -748.093962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.093962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.093962 (E_RNA) where: Base-Base interactions energy: -467.721 where: short stacking energy: -221.874 Base-Backbone interact. energy: -1.870 local terms energy: -242.502429 where: bonds (distance) C4'-P energy: -60.776 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -682.789257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.789257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.789257 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -210.923 Base-Backbone interact. energy: 0.402 local terms energy: -246.025530 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -51.165 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: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -590.626335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626335 (E_RNA) where: Base-Base interactions energy: -338.464 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.716 local terms energy: -215.445858 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -502.989554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.989554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.789554 (E_RNA) where: Base-Base interactions energy: -275.308 where: short stacking energy: -133.546 Base-Backbone interact. energy: -1.040 local terms energy: -192.441387 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -381.611510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.611510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.611510 (E_RNA) where: Base-Base interactions energy: -191.014 where: short stacking energy: -93.069 Base-Backbone interact. energy: 0.991 local terms energy: -155.588045 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -362.473544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.473544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.873544 (E_RNA) where: Base-Base interactions energy: -172.077 where: short stacking energy: -108.164 Base-Backbone interact. energy: 0.778 local terms energy: -160.574376 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -908.859718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.859718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.859718 (E_RNA) where: Base-Base interactions energy: -581.089 where: short stacking energy: -291.303 Base-Backbone interact. energy: 0.984 local terms energy: -292.754637 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -76.096 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -892.581308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.581308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.381308 (E_RNA) where: Base-Base interactions energy: -549.747 where: short stacking energy: -265.507 Base-Backbone interact. energy: -0.466 local terms energy: -308.168537 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -64.020 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -83.621 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -877.196147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.196147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.196147 (E_RNA) where: Base-Base interactions energy: -562.369 where: short stacking energy: -258.585 Base-Backbone interact. energy: 0.755 local terms energy: -279.581722 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -82.289 Dist. restrs. and SS energy: -36.000 (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: 173 Temperature: 1.050000 Total energy: -768.762742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.762742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.762742 (E_RNA) where: Base-Base interactions energy: -481.471 where: short stacking energy: -231.870 Base-Backbone interact. energy: -1.019 local terms energy: -250.273113 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: -36.000 (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: 173 Temperature: 1.100000 Total energy: -734.455237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.455237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.455237 (E_RNA) where: Base-Base interactions energy: -438.941 where: short stacking energy: -199.178 Base-Backbone interact. energy: -0.290 local terms energy: -259.224163 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -635.509449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.509449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.509449 (E_RNA) where: Base-Base interactions energy: -379.656 where: short stacking energy: -184.250 Base-Backbone interact. energy: 1.389 local terms energy: -221.241586 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -635.566724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.566724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.566724 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -179.221 Base-Backbone interact. energy: 3.335 local terms energy: -213.432858 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -54.415 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -497.774685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.774685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.774685 (E_RNA) where: Base-Base interactions energy: -270.130 where: short stacking energy: -134.682 Base-Backbone interact. energy: 1.143 local terms energy: -192.787662 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -379.240992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.240992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.840992 (E_RNA) where: Base-Base interactions energy: -182.421 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.338 local terms energy: -164.081439 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -359.710554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.710554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.510554 (E_RNA) where: Base-Base interactions energy: -148.270 where: short stacking energy: -90.968 Base-Backbone interact. energy: -0.203 local terms energy: -177.037501 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -924.463914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.463914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.463914 (E_RNA) where: Base-Base interactions energy: -587.497 where: short stacking energy: -305.716 Base-Backbone interact. energy: -0.790 local terms energy: -300.177071 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -90.829 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -918.006127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.006127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.006127 (E_RNA) where: Base-Base interactions energy: -583.938 where: short stacking energy: -292.608 Base-Backbone interact. energy: -0.006 local terms energy: -298.062154 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -91.868 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -885.328302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.328302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.328302 (E_RNA) where: Base-Base interactions energy: -571.087 where: short stacking energy: -274.888 Base-Backbone interact. energy: 2.003 local terms energy: -280.244889 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -82.127 Dist. restrs. and SS energy: -36.000 (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: 174 Temperature: 1.050000 Total energy: -727.388764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.388764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.388764 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -202.744 Base-Backbone interact. energy: 0.220 local terms energy: -264.432631 where: bonds (distance) C4'-P energy: -58.621 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: -36.000 (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: 174 Temperature: 1.100000 Total energy: -778.976693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.976693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.976693 (E_RNA) where: Base-Base interactions energy: -482.000 where: short stacking energy: -226.445 Base-Backbone interact. energy: -0.968 local terms energy: -260.008000 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -72.235 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -676.873783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.873783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.873783 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -209.088 Base-Backbone interact. energy: -0.740 local terms energy: -234.073317 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -667.819219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.819219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.819219 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -208.195 Base-Backbone interact. energy: -1.023 local terms energy: -241.471137 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -58.450 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: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -522.446937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.446937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.446937 (E_RNA) where: Base-Base interactions energy: -291.318 where: short stacking energy: -127.495 Base-Backbone interact. energy: 0.444 local terms energy: -195.572909 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -396.862586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.862586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.862586 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -102.329 Base-Backbone interact. energy: 0.512 local terms energy: -181.744983 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -362.667303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.667303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.467303 (E_RNA) where: Base-Base interactions energy: -184.558 where: short stacking energy: -100.981 Base-Backbone interact. energy: 2.932 local terms energy: -146.841090 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -919.268122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.268122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.268122 (E_RNA) where: Base-Base interactions energy: -584.860 where: short stacking energy: -276.682 Base-Backbone interact. energy: 0.097 local terms energy: -298.505367 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -90.726 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -925.192807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.192807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.992807 (E_RNA) where: Base-Base interactions energy: -592.944 where: short stacking energy: -285.714 Base-Backbone interact. energy: -0.272 local terms energy: -297.776911 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -85.440 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -871.869230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.869230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.869230 (E_RNA) where: Base-Base interactions energy: -566.410 where: short stacking energy: -251.950 Base-Backbone interact. energy: -1.050 local terms energy: -268.409361 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: -36.000 (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: 175 Temperature: 1.050000 Total energy: -796.269130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.269130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.269130 (E_RNA) where: Base-Base interactions energy: -492.303 where: short stacking energy: -232.343 Base-Backbone interact. energy: -0.463 local terms energy: -267.503497 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -76.573 Dist. restrs. and SS energy: -36.000 (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: 175 Temperature: 1.100000 Total energy: -776.451343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.451343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.451343 (E_RNA) where: Base-Base interactions energy: -485.242 where: short stacking energy: -241.333 Base-Backbone interact. energy: -0.663 local terms energy: -254.546457 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -688.349138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.349138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.349138 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -202.720 Base-Backbone interact. energy: 0.345 local terms energy: -248.713716 where: bonds (distance) C4'-P energy: -61.275 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -53.843 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -654.684068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.684068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.484068 (E_RNA) where: Base-Base interactions energy: -387.581 where: short stacking energy: -182.615 Base-Backbone interact. energy: -0.051 local terms energy: -232.851691 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -495.816900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.816900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.416900 (E_RNA) where: Base-Base interactions energy: -281.289 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.453 local terms energy: -181.674755 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -379.603327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.603327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.603327 (E_RNA) where: Base-Base interactions energy: -168.202 where: short stacking energy: -85.112 Base-Backbone interact. energy: 3.190 local terms energy: -178.590734 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -361.342413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.342413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.142413 (E_RNA) where: Base-Base interactions energy: -176.678 where: short stacking energy: -89.996 Base-Backbone interact. energy: 0.131 local terms energy: -150.595361 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -932.984918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.984918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.984918 (E_RNA) where: Base-Base interactions energy: -593.374 where: short stacking energy: -289.708 Base-Backbone interact. energy: -1.212 local terms energy: -302.398959 where: bonds (distance) C4'-P energy: -60.640 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -84.208 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -898.758434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.758434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.758434 (E_RNA) where: Base-Base interactions energy: -567.245 where: short stacking energy: -274.020 Base-Backbone interact. energy: -0.432 local terms energy: -295.081160 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -87.315 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -887.246660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.246660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.246660 (E_RNA) where: Base-Base interactions energy: -572.845 where: short stacking energy: -266.866 Base-Backbone interact. energy: -0.413 local terms energy: -277.989057 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -80.366 Dist. restrs. and SS energy: -36.000 (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: 176 Temperature: 1.050000 Total energy: -803.986242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.986242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.986242 (E_RNA) where: Base-Base interactions energy: -507.076 where: short stacking energy: -222.468 Base-Backbone interact. energy: -0.139 local terms energy: -260.770996 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -64.472 Dist. restrs. and SS energy: -36.000 (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: 176 Temperature: 1.100000 Total energy: -761.087370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.087370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.887370 (E_RNA) where: Base-Base interactions energy: -472.815 where: short stacking energy: -234.638 Base-Backbone interact. energy: -0.255 local terms energy: -253.818248 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -700.603019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.603019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.603019 (E_RNA) where: Base-Base interactions energy: -457.338 where: short stacking energy: -213.677 Base-Backbone interact. energy: 0.015 local terms energy: -243.280522 where: bonds (distance) C4'-P energy: -55.044 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -58.841 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -588.012814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.012814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.012814 (E_RNA) where: Base-Base interactions energy: -340.904 where: short stacking energy: -165.877 Base-Backbone interact. energy: -1.170 local terms energy: -209.938746 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -483.558225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.558225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.558225 (E_RNA) where: Base-Base interactions energy: -253.634 where: short stacking energy: -127.038 Base-Backbone interact. energy: 1.785 local terms energy: -195.709007 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -365.338133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.338133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.138133 (E_RNA) where: Base-Base interactions energy: -160.625 where: short stacking energy: -91.986 Base-Backbone interact. energy: -1.277 local terms energy: -169.237050 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -359.232405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.232405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.232405 (E_RNA) where: Base-Base interactions energy: -170.834 where: short stacking energy: -107.938 Base-Backbone interact. energy: 0.438 local terms energy: -152.836948 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: -36.000 (S_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: 177 Temperature: 0.900000 Total energy: -931.731133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.731133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.731133 (E_RNA) where: Base-Base interactions energy: -595.968 where: short stacking energy: -288.425 Base-Backbone interact. energy: -0.674 local terms energy: -299.089681 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -86.965 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -900.199355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.199355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.199355 (E_RNA) where: Base-Base interactions energy: -581.378 where: short stacking energy: -281.991 Base-Backbone interact. energy: -0.968 local terms energy: -281.853321 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -84.189 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -880.642901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.642901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.442901 (E_RNA) where: Base-Base interactions energy: -568.287 where: short stacking energy: -278.684 Base-Backbone interact. energy: -0.377 local terms energy: -277.779111 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -82.320 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -810.202233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.202233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.002233 (E_RNA) where: Base-Base interactions energy: -507.759 where: short stacking energy: -236.909 Base-Backbone interact. energy: -0.246 local terms energy: -267.996671 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -764.817355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.817355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.617355 (E_RNA) where: Base-Base interactions energy: -482.353 where: short stacking energy: -226.522 Base-Backbone interact. energy: -1.703 local terms energy: -246.562168 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -686.900476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.900476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.900476 (E_RNA) where: Base-Base interactions energy: -440.278 where: short stacking energy: -211.082 Base-Backbone interact. energy: 2.502 local terms energy: -249.124029 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -55.009 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -591.362905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.162905 (E_RNA) where: Base-Base interactions energy: -337.273 where: short stacking energy: -159.163 Base-Backbone interact. energy: 1.254 local terms energy: -221.143903 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -491.685652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.685652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.685652 (E_RNA) where: Base-Base interactions energy: -257.300 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.890 local terms energy: -197.495741 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -376.125951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.125951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.125951 (E_RNA) where: Base-Base interactions energy: -178.018 where: short stacking energy: -118.285 Base-Backbone interact. energy: 1.712 local terms energy: -163.819990 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -375.122984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.122984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.122984 (E_RNA) where: Base-Base interactions energy: -196.831 where: short stacking energy: -119.945 Base-Backbone interact. energy: 1.434 local terms energy: -143.726198 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: -36.000 (S_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: 178 Temperature: 0.900000 Total energy: -934.718615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.718615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.718615 (E_RNA) where: Base-Base interactions energy: -594.553 where: short stacking energy: -283.780 Base-Backbone interact. energy: -0.888 local terms energy: -303.277447 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -86.000 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -915.704729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.704729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.704729 (E_RNA) where: Base-Base interactions energy: -575.117 where: short stacking energy: -295.207 Base-Backbone interact. energy: -1.041 local terms energy: -303.546870 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -87.448 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -859.057995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.057995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.057995 (E_RNA) where: Base-Base interactions energy: -553.046 where: short stacking energy: -277.817 Base-Backbone interact. energy: 0.042 local terms energy: -270.054450 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -76.404 Dist. restrs. and SS energy: -36.000 (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: 178 Temperature: 1.050000 Total energy: -842.633627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.633627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.633627 (E_RNA) where: Base-Base interactions energy: -536.760 where: short stacking energy: -256.548 Base-Backbone interact. energy: 1.626 local terms energy: -271.499567 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: -36.000 (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: 178 Temperature: 1.100000 Total energy: -733.117954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.117954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.117954 (E_RNA) where: Base-Base interactions energy: -441.480 where: short stacking energy: -218.587 Base-Backbone interact. energy: -0.827 local terms energy: -254.810569 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -714.593600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.593600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.593600 (E_RNA) where: Base-Base interactions energy: -473.809 where: short stacking energy: -231.118 Base-Backbone interact. energy: -0.461 local terms energy: -240.323565 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -57.535 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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -604.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335155 (E_RNA) where: Base-Base interactions energy: -338.920 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.266 local terms energy: -229.149004 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -507.732627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.732627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.532627 (E_RNA) where: Base-Base interactions energy: -278.610 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.491 local terms energy: -194.430774 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -381.081473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.081473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.081473 (E_RNA) where: Base-Base interactions energy: -168.351 where: short stacking energy: -106.414 Base-Backbone interact. energy: 0.471 local terms energy: -177.201432 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -58.296 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -328.049789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.049789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.049789 (E_RNA) where: Base-Base interactions energy: -142.407 where: short stacking energy: -72.856 Base-Backbone interact. energy: -3.413 local terms energy: -155.229319 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: -27.000 (S_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: 179 Temperature: 0.900000 Total energy: -913.056791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.056791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.056791 (E_RNA) where: Base-Base interactions energy: -578.831 where: short stacking energy: -288.060 Base-Backbone interact. energy: -0.323 local terms energy: -297.902218 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -80.564 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -914.532513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.532513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.532513 (E_RNA) where: Base-Base interactions energy: -587.168 where: short stacking energy: -272.916 Base-Backbone interact. energy: 0.730 local terms energy: -292.095230 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -81.922 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -866.116000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.116000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.716000 (E_RNA) where: Base-Base interactions energy: -531.239 where: short stacking energy: -271.746 Base-Backbone interact. energy: -0.020 local terms energy: -302.456582 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -63.364 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -85.401 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -863.717783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.717783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.717783 (E_RNA) where: Base-Base interactions energy: -552.292 where: short stacking energy: -265.363 Base-Backbone interact. energy: -0.145 local terms energy: -275.281685 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -79.394 Dist. restrs. and SS energy: -36.000 (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: 179 Temperature: 1.100000 Total energy: -781.864470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.864470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.864470 (E_RNA) where: Base-Base interactions energy: -501.356 where: short stacking energy: -240.265 Base-Backbone interact. energy: -0.062 local terms energy: -244.446444 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -697.210901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.210901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.210901 (E_RNA) where: Base-Base interactions energy: -459.497 where: short stacking energy: -204.326 Base-Backbone interact. energy: -2.226 local terms energy: -235.487849 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -64.219 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -595.177871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177871 (E_RNA) where: Base-Base interactions energy: -341.291 where: short stacking energy: -175.537 Base-Backbone interact. energy: -0.114 local terms energy: -217.771948 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -519.618139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.618139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.618139 (E_RNA) where: Base-Base interactions energy: -289.354 where: short stacking energy: -151.225 Base-Backbone interact. energy: 3.967 local terms energy: -198.231340 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -404.843873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.843873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.843873 (E_RNA) where: Base-Base interactions energy: -197.266 where: short stacking energy: -122.613 Base-Backbone interact. energy: 0.741 local terms energy: -172.319008 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -360.371602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.371602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.171602 (E_RNA) where: Base-Base interactions energy: -177.533 where: short stacking energy: -97.673 Base-Backbone interact. energy: 4.371 local terms energy: -153.009273 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -919.274791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.274791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.274791 (E_RNA) where: Base-Base interactions energy: -578.138 where: short stacking energy: -270.602 Base-Backbone interact. energy: 0.229 local terms energy: -305.366459 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -85.018 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -910.514402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.514402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.514402 (E_RNA) where: Base-Base interactions energy: -572.959 where: short stacking energy: -270.121 Base-Backbone interact. energy: -0.957 local terms energy: -300.598412 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -83.658 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -877.629637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.629637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.629637 (E_RNA) where: Base-Base interactions energy: -553.776 where: short stacking energy: -274.393 Base-Backbone interact. energy: 1.476 local terms energy: -289.330078 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -81.249 Dist. restrs. and SS energy: -36.000 (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: 180 Temperature: 1.050000 Total energy: -832.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.895208 (E_RNA) where: Base-Base interactions energy: -521.712 where: short stacking energy: -247.421 Base-Backbone interact. energy: -0.314 local terms energy: -274.869167 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: -36.000 (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: 180 Temperature: 1.100000 Total energy: -772.415938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.415938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.415938 (E_RNA) where: Base-Base interactions energy: -483.029 where: short stacking energy: -244.828 Base-Backbone interact. energy: -0.561 local terms energy: -252.825696 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -70.586 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -738.498350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.498350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.498350 (E_RNA) where: Base-Base interactions energy: -476.494 where: short stacking energy: -230.154 Base-Backbone interact. energy: -0.352 local terms energy: -261.652208 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -70.977 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -587.181936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.181936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.181936 (E_RNA) where: Base-Base interactions energy: -358.697 where: short stacking energy: -176.915 Base-Backbone interact. energy: -0.625 local terms energy: -191.860240 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -509.001412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.001412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001412 (E_RNA) where: Base-Base interactions energy: -260.366 where: short stacking energy: -132.430 Base-Backbone interact. energy: -1.692 local terms energy: -210.943510 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -405.892719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.892719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.892719 (E_RNA) where: Base-Base interactions energy: -198.311 where: short stacking energy: -99.759 Base-Backbone interact. energy: -1.563 local terms energy: -170.019139 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -412.871002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.871002 (E_RNA) where: Base-Base interactions energy: -211.136 where: short stacking energy: -116.105 Base-Backbone interact. energy: -2.087 local terms energy: -163.647589 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: -36.000 (S_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: 181 Temperature: 0.900000 Total energy: -912.870958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.870958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.670958 (E_RNA) where: Base-Base interactions energy: -587.932 where: short stacking energy: -275.223 Base-Backbone interact. energy: -1.617 local terms energy: -289.121682 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -78.312 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -898.801924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.801924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.401924 (E_RNA) where: Base-Base interactions energy: -565.627 where: short stacking energy: -265.748 Base-Backbone interact. energy: -0.530 local terms energy: -300.245133 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -87.212 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -876.554952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.554952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.554952 (E_RNA) where: Base-Base interactions energy: -550.114 where: short stacking energy: -278.967 Base-Backbone interact. energy: 0.772 local terms energy: -291.212053 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -60.740 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -91.043 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -784.269616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.269616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.069616 (E_RNA) where: Base-Base interactions energy: -497.994 where: short stacking energy: -242.016 Base-Backbone interact. energy: 0.580 local terms energy: -252.655346 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -72.896 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -806.660465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.660465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.460465 (E_RNA) where: Base-Base interactions energy: -514.425 where: short stacking energy: -253.025 Base-Backbone interact. energy: 0.297 local terms energy: -258.332316 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -72.439 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -719.800345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.800345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.800345 (E_RNA) where: Base-Base interactions energy: -473.136 where: short stacking energy: -212.330 Base-Backbone interact. energy: -0.550 local terms energy: -246.114384 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -58.290 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: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -571.825979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.625979 (E_RNA) where: Base-Base interactions energy: -322.076 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.773 local terms energy: -214.776380 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -519.134096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.134096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.134096 (E_RNA) where: Base-Base interactions energy: -298.210 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.941 local terms energy: -183.982353 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -394.123980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.123980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.923980 (E_RNA) where: Base-Base interactions energy: -186.228 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.663 local terms energy: -173.032249 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: -34.200 (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: 181 Temperature: 1.350000 Total energy: -379.855141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.855141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.855141 (E_RNA) where: Base-Base interactions energy: -193.025 where: short stacking energy: -79.282 Base-Backbone interact. energy: -1.368 local terms energy: -149.461751 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: -36.000 (S_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: 182 Temperature: 0.900000 Total energy: -915.710539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.710539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.710539 (E_RNA) where: Base-Base interactions energy: -574.909 where: short stacking energy: -290.464 Base-Backbone interact. energy: -1.644 local terms energy: -303.157496 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -86.857 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -899.577699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.577699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.577699 (E_RNA) where: Base-Base interactions energy: -563.545 where: short stacking energy: -280.495 Base-Backbone interact. energy: -0.067 local terms energy: -299.965398 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -87.253 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -873.104388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.104388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.104388 (E_RNA) where: Base-Base interactions energy: -548.630 where: short stacking energy: -264.863 Base-Backbone interact. energy: 3.164 local terms energy: -291.638809 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -84.901 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -816.757289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.757289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.557289 (E_RNA) where: Base-Base interactions energy: -525.293 where: short stacking energy: -243.586 Base-Backbone interact. energy: -0.643 local terms energy: -256.622141 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -75.384 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -769.806066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.806066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.606066 (E_RNA) where: Base-Base interactions energy: -486.883 where: short stacking energy: -227.718 Base-Backbone interact. energy: -0.732 local terms energy: -247.991215 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -73.154 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -721.488826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.488826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.488826 (E_RNA) where: Base-Base interactions energy: -472.342 where: short stacking energy: -201.943 Base-Backbone interact. energy: -1.171 local terms energy: -247.975314 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -59.287 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -592.995325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.995325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.995325 (E_RNA) where: Base-Base interactions energy: -342.320 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.521 local terms energy: -214.154546 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -537.088589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.088589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.888589 (E_RNA) where: Base-Base interactions energy: -309.691 where: short stacking energy: -130.035 Base-Backbone interact. energy: -0.352 local terms energy: -192.845533 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -421.139226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.139226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.139226 (E_RNA) where: Base-Base interactions energy: -213.395 where: short stacking energy: -126.484 Base-Backbone interact. energy: 1.121 local terms energy: -172.864604 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -367.905732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.905732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.905732 (E_RNA) where: Base-Base interactions energy: -167.693 where: short stacking energy: -92.031 Base-Backbone interact. energy: -0.220 local terms energy: -163.992672 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: -36.000 (S_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: 183 Temperature: 0.900000 Total energy: -926.603503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.603503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.603503 (E_RNA) where: Base-Base interactions energy: -591.319 where: short stacking energy: -293.243 Base-Backbone interact. energy: -1.289 local terms energy: -297.994812 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -93.708 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -900.292342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.292342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.092342 (E_RNA) where: Base-Base interactions energy: -552.846 where: short stacking energy: -271.192 Base-Backbone interact. energy: -2.632 local terms energy: -310.615200 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -85.493 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -860.422747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.422747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.222747 (E_RNA) where: Base-Base interactions energy: -538.057 where: short stacking energy: -252.771 Base-Backbone interact. energy: -0.445 local terms energy: -287.721423 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -78.338 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -807.273207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.273207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.273207 (E_RNA) where: Base-Base interactions energy: -497.465 where: short stacking energy: -248.317 Base-Backbone interact. energy: -0.782 local terms energy: -273.027076 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -76.855 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -797.001801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.001801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.001801 (E_RNA) where: Base-Base interactions energy: -489.770 where: short stacking energy: -233.321 Base-Backbone interact. energy: -0.345 local terms energy: -270.886458 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -75.470 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -783.592470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.592470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.592470 (E_RNA) where: Base-Base interactions energy: -530.769 where: short stacking energy: -267.234 Base-Backbone interact. energy: -0.631 local terms energy: -252.192025 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -82.342 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -602.249111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.249111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049111 (E_RNA) where: Base-Base interactions energy: -331.746 where: short stacking energy: -179.079 Base-Backbone interact. energy: -2.560 local terms energy: -233.742594 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -534.019988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.019988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.819988 (E_RNA) where: Base-Base interactions energy: -300.281 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.361 local terms energy: -199.178375 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -396.351390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.351390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.151390 (E_RNA) where: Base-Base interactions energy: -192.565 where: short stacking energy: -113.508 Base-Backbone interact. energy: -0.358 local terms energy: -169.228052 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -353.493596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.493596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.493596 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -81.196 Base-Backbone interact. energy: 5.315 local terms energy: -159.779970 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: -36.000 (S_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: 184 Temperature: 0.900000 Total energy: -927.614080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.614080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.614080 (E_RNA) where: Base-Base interactions energy: -591.538 where: short stacking energy: -294.274 Base-Backbone interact. energy: -0.107 local terms energy: -299.968290 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -65.730 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -92.398 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -898.098365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.098365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.898365 (E_RNA) where: Base-Base interactions energy: -574.502 where: short stacking energy: -266.728 Base-Backbone interact. energy: 1.035 local terms energy: -290.431550 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -67.481 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -78.643 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -843.474091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.474091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.474091 (E_RNA) where: Base-Base interactions energy: -536.518 where: short stacking energy: -267.523 Base-Backbone interact. energy: -0.156 local terms energy: -270.800025 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -81.325 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -773.377195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.377195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.377195 (E_RNA) where: Base-Base interactions energy: -467.395 where: short stacking energy: -225.664 Base-Backbone interact. energy: -0.067 local terms energy: -269.915223 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -70.977 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -788.810947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.810947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.810947 (E_RNA) where: Base-Base interactions energy: -504.926 where: short stacking energy: -241.612 Base-Backbone interact. energy: -0.197 local terms energy: -247.688632 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -734.593299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.593299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.593299 (E_RNA) where: Base-Base interactions energy: -489.817 where: short stacking energy: -230.218 Base-Backbone interact. energy: -0.573 local terms energy: -244.203432 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -61.249 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -549.892394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.892394 (E_RNA) where: Base-Base interactions energy: -298.896 where: short stacking energy: -176.887 Base-Backbone interact. energy: 0.951 local terms energy: -215.947315 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -572.150068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.150068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.150068 (E_RNA) where: Base-Base interactions energy: -361.658 where: short stacking energy: -177.191 Base-Backbone interact. energy: 0.415 local terms energy: -174.907029 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -387.436316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.436316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.436316 (E_RNA) where: Base-Base interactions energy: -163.136 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.487 local terms energy: -187.814046 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -13.863 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -409.588134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.588134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.588134 (E_RNA) where: Base-Base interactions energy: -195.880 where: short stacking energy: -114.968 Base-Backbone interact. energy: -0.521 local terms energy: -177.187347 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: -36.000 (S_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: 185 Temperature: 0.900000 Total energy: -913.697664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.697664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.697664 (E_RNA) where: Base-Base interactions energy: -586.079 where: short stacking energy: -286.022 Base-Backbone interact. energy: -0.547 local terms energy: -291.071465 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -84.891 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -894.363926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.363926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.363926 (E_RNA) where: Base-Base interactions energy: -558.215 where: short stacking energy: -265.916 Base-Backbone interact. energy: -0.206 local terms energy: -299.943358 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -83.149 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -847.013853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.013853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.813853 (E_RNA) where: Base-Base interactions energy: -547.032 where: short stacking energy: -261.298 Base-Backbone interact. energy: -0.098 local terms energy: -265.683833 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -70.494 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -789.664244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.664244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.664244 (E_RNA) where: Base-Base interactions energy: -492.952 where: short stacking energy: -220.227 Base-Backbone interact. energy: -0.509 local terms energy: -260.202974 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -69.466 Dist. restrs. and SS energy: -36.000 (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: 185 Temperature: 1.100000 Total energy: -736.973834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.973834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.573834 (E_RNA) where: Base-Base interactions energy: -447.101 where: short stacking energy: -228.061 Base-Backbone interact. energy: -1.773 local terms energy: -255.700238 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -44.367 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -709.973684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.973684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.973684 (E_RNA) where: Base-Base interactions energy: -457.489 where: short stacking energy: -204.128 Base-Backbone interact. energy: -0.838 local terms energy: -251.645990 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -69.957 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -574.268849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.268849 (E_RNA) where: Base-Base interactions energy: -314.704 where: short stacking energy: -164.368 Base-Backbone interact. energy: 0.477 local terms energy: -224.041412 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -563.585465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.585465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.585465 (E_RNA) where: Base-Base interactions energy: -307.602 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.851 local terms energy: -219.132783 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -393.337151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.337151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.137151 (E_RNA) where: Base-Base interactions energy: -195.738 where: short stacking energy: -117.906 Base-Backbone interact. energy: 0.520 local terms energy: -163.919461 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: -34.200 (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: 185 Temperature: 1.350000 Total energy: -401.032848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.032848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.032848 (E_RNA) where: Base-Base interactions energy: -210.138 where: short stacking energy: -116.204 Base-Backbone interact. energy: 3.115 local terms energy: -158.009701 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: -36.000 (S_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: 186 Temperature: 0.900000 Total energy: -928.721812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.721812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.721812 (E_RNA) where: Base-Base interactions energy: -570.520 where: short stacking energy: -289.589 Base-Backbone interact. energy: -0.117 local terms energy: -322.084705 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -67.369 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -87.152 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -916.178565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.178565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.178565 (E_RNA) where: Base-Base interactions energy: -565.869 where: short stacking energy: -275.453 Base-Backbone interact. energy: -0.392 local terms energy: -313.917163 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -90.443 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -875.765707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.765707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.765707 (E_RNA) where: Base-Base interactions energy: -548.241 where: short stacking energy: -271.306 Base-Backbone interact. energy: -0.517 local terms energy: -291.006979 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -85.725 Dist. restrs. and SS energy: -36.000 (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: 186 Temperature: 1.050000 Total energy: -843.198602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.198602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.198602 (E_RNA) where: Base-Base interactions energy: -523.441 where: short stacking energy: -247.737 Base-Backbone interact. energy: -0.293 local terms energy: -283.464826 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -76.827 Dist. restrs. and SS energy: -36.000 (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: 186 Temperature: 1.100000 Total energy: -729.089581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.089581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.089581 (E_RNA) where: Base-Base interactions energy: -449.416 where: short stacking energy: -236.678 Base-Backbone interact. energy: 0.751 local terms energy: -244.424755 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -710.803981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.803981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.803981 (E_RNA) where: Base-Base interactions energy: -483.767 where: short stacking energy: -227.832 Base-Backbone interact. energy: -0.677 local terms energy: -226.360765 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -53.699 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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -569.973678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.973678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973678 (E_RNA) where: Base-Base interactions energy: -321.339 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.869 local terms energy: -211.765417 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -528.274034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.274034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.274034 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.680 local terms energy: -195.655465 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -373.161924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.161924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.961924 (E_RNA) where: Base-Base interactions energy: -178.838 where: short stacking energy: -103.703 Base-Backbone interact. energy: 0.846 local terms energy: -160.969885 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -370.020292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.020292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.820292 (E_RNA) where: Base-Base interactions energy: -162.939 where: short stacking energy: -75.790 Base-Backbone interact. energy: -0.754 local terms energy: -172.127414 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -928.244378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.244378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.244378 (E_RNA) where: Base-Base interactions energy: -584.516 where: short stacking energy: -278.859 Base-Backbone interact. energy: 0.822 local terms energy: -308.549446 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -88.035 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -923.592372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.592372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.592372 (E_RNA) where: Base-Base interactions energy: -583.503 where: short stacking energy: -286.711 Base-Backbone interact. energy: -0.150 local terms energy: -303.939779 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -59.409 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -91.709 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -864.014997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.014997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.014997 (E_RNA) where: Base-Base interactions energy: -551.138 where: short stacking energy: -283.464 Base-Backbone interact. energy: -0.222 local terms energy: -276.655141 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -85.714 Dist. restrs. and SS energy: -36.000 (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: 187 Temperature: 1.050000 Total energy: -845.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.097645 (E_RNA) where: Base-Base interactions energy: -539.359 where: short stacking energy: -264.005 Base-Backbone interact. energy: -0.503 local terms energy: -269.235200 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -86.885 Dist. restrs. and SS energy: -36.000 (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: 187 Temperature: 1.100000 Total energy: -709.672576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.672576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.672576 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -202.062 Base-Backbone interact. energy: -0.094 local terms energy: -253.879805 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -60.601 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -691.322567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.322567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.322567 (E_RNA) where: Base-Base interactions energy: -457.093 where: short stacking energy: -222.773 Base-Backbone interact. energy: 1.367 local terms energy: -235.597028 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -53.256 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -584.591225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.591225 (E_RNA) where: Base-Base interactions energy: -345.767 where: short stacking energy: -166.868 Base-Backbone interact. energy: 0.168 local terms energy: -202.992495 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -505.779589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.779589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.579589 (E_RNA) where: Base-Base interactions energy: -266.013 where: short stacking energy: -130.740 Base-Backbone interact. energy: -1.109 local terms energy: -204.457360 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -415.135069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.135069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.135069 (E_RNA) where: Base-Base interactions energy: -188.908 where: short stacking energy: -107.172 Base-Backbone interact. energy: 0.636 local terms energy: -190.862821 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -384.182859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.982859 (E_RNA) where: Base-Base interactions energy: -179.776 where: short stacking energy: -98.039 Base-Backbone interact. energy: -0.850 local terms energy: -169.357201 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -927.905134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.905134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.905134 (E_RNA) where: Base-Base interactions energy: -599.247 where: short stacking energy: -295.842 Base-Backbone interact. energy: 0.442 local terms energy: -293.099255 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -63.150 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -930.891918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.891918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.891918 (E_RNA) where: Base-Base interactions energy: -583.990 where: short stacking energy: -282.664 Base-Backbone interact. energy: -0.008 local terms energy: -310.893711 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -93.668 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -872.285124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.285124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.285124 (E_RNA) where: Base-Base interactions energy: -547.777 where: short stacking energy: -265.699 Base-Backbone interact. energy: -0.360 local terms energy: -288.147606 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -844.156196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.156196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.156196 (E_RNA) where: Base-Base interactions energy: -517.475 where: short stacking energy: -248.330 Base-Backbone interact. energy: -0.665 local terms energy: -290.016464 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -81.082 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -727.465767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.465767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.465767 (E_RNA) where: Base-Base interactions energy: -485.519 where: short stacking energy: -230.387 Base-Backbone interact. energy: -0.650 local terms energy: -241.297397 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -58.035 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -741.996890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.996890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.996890 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -210.992 Base-Backbone interact. energy: -0.270 local terms energy: -270.368347 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -60.244 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -579.131342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.131342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.131342 (E_RNA) where: Base-Base interactions energy: -341.053 where: short stacking energy: -161.431 Base-Backbone interact. energy: -1.661 local terms energy: -200.417570 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -488.056402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.056402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.856402 (E_RNA) where: Base-Base interactions energy: -265.721 where: short stacking energy: -117.945 Base-Backbone interact. energy: 0.194 local terms energy: -188.329976 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -399.993471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.993471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.993471 (E_RNA) where: Base-Base interactions energy: -192.306 where: short stacking energy: -116.839 Base-Backbone interact. energy: -0.446 local terms energy: -171.240854 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -366.214171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.214171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.214171 (E_RNA) where: Base-Base interactions energy: -159.090 where: short stacking energy: -95.755 Base-Backbone interact. energy: 0.021 local terms energy: -171.145128 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: -36.000 (S_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: 189 Temperature: 0.900000 Total energy: -929.411129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.411129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.411129 (E_RNA) where: Base-Base interactions energy: -595.519 where: short stacking energy: -282.958 Base-Backbone interact. energy: -0.976 local terms energy: -296.915897 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -91.982 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -870.622363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.622363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.622363 (E_RNA) where: Base-Base interactions energy: -550.186 where: short stacking energy: -253.827 Base-Backbone interact. energy: -0.643 local terms energy: -283.793487 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -73.450 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -901.103293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.103293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.103293 (E_RNA) where: Base-Base interactions energy: -572.229 where: short stacking energy: -271.890 Base-Backbone interact. energy: -0.096 local terms energy: -292.778974 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -86.654 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -859.422322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.422322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.422322 (E_RNA) where: Base-Base interactions energy: -544.745 where: short stacking energy: -264.078 Base-Backbone interact. energy: 1.959 local terms energy: -280.636401 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -82.900 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -744.386080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.386080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.386080 (E_RNA) where: Base-Base interactions energy: -502.440 where: short stacking energy: -234.303 Base-Backbone interact. energy: -0.771 local terms energy: -241.175281 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -60.054 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -732.776136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.776136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.576136 (E_RNA) where: Base-Base interactions energy: -450.508 where: short stacking energy: -231.227 Base-Backbone interact. energy: -0.562 local terms energy: -247.506830 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -608.392219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.392219 (E_RNA) where: Base-Base interactions energy: -358.828 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.267 local terms energy: -213.298003 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -489.836726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.836726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.636726 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.685 local terms energy: -205.565158 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -386.128992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.128992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.128992 (E_RNA) where: Base-Base interactions energy: -165.481 where: short stacking energy: -102.621 Base-Backbone interact. energy: -0.925 local terms energy: -183.723235 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -378.184271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.184271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.184271 (E_RNA) where: Base-Base interactions energy: -164.175 where: short stacking energy: -91.490 Base-Backbone interact. energy: 1.280 local terms energy: -179.289849 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -904.154367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.154367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.954367 (E_RNA) where: Base-Base interactions energy: -578.237 where: short stacking energy: -269.827 Base-Backbone interact. energy: -0.778 local terms energy: -290.938857 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -77.676 Dist. restrs. and SS energy: -34.200 (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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -903.188743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.188743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.188743 (E_RNA) where: Base-Base interactions energy: -586.257 where: short stacking energy: -291.602 Base-Backbone interact. energy: -0.108 local terms energy: -280.823737 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -86.766 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -890.272877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.272877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.272877 (E_RNA) where: Base-Base interactions energy: -567.277 where: short stacking energy: -273.733 Base-Backbone interact. energy: 0.143 local terms energy: -287.138433 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -80.638 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -836.552990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.552990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.552990 (E_RNA) where: Base-Base interactions energy: -533.040 where: short stacking energy: -238.974 Base-Backbone interact. energy: -0.478 local terms energy: -267.034580 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -76.532 Dist. restrs. and SS energy: -36.000 (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: 190 Temperature: 1.100000 Total energy: -743.931878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.931878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.731878 (E_RNA) where: Base-Base interactions energy: -466.451 where: short stacking energy: -247.367 Base-Backbone interact. energy: -0.637 local terms energy: -242.643171 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -67.459 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -730.313375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.313375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.313375 (E_RNA) where: Base-Base interactions energy: -472.473 where: short stacking energy: -238.581 Base-Backbone interact. energy: 0.644 local terms energy: -258.484224 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -68.358 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -621.284226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.284226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.284226 (E_RNA) where: Base-Base interactions energy: -375.063 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.900 local terms energy: -209.321450 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -485.494183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.494183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.494183 (E_RNA) where: Base-Base interactions energy: -264.251 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.839 local terms energy: -184.403715 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -393.008471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.008471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.008471 (E_RNA) where: Base-Base interactions energy: -191.821 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.343 local terms energy: -164.844649 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -374.903843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.903843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.903843 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -98.184 Base-Backbone interact. energy: -1.060 local terms energy: -156.376658 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -907.986391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.986391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.986391 (E_RNA) where: Base-Base interactions energy: -578.210 where: short stacking energy: -267.031 Base-Backbone interact. energy: -0.805 local terms energy: -292.971734 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -78.226 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -917.882013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.882013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.882013 (E_RNA) where: Base-Base interactions energy: -578.382 where: short stacking energy: -293.707 Base-Backbone interact. energy: -0.041 local terms energy: -303.458921 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -90.669 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -890.461194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.461194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.261194 (E_RNA) where: Base-Base interactions energy: -561.406 where: short stacking energy: -286.816 Base-Backbone interact. energy: -0.782 local terms energy: -294.073345 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -89.571 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -822.763100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.763100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.763100 (E_RNA) where: Base-Base interactions energy: -518.468 where: short stacking energy: -250.801 Base-Backbone interact. energy: 0.751 local terms energy: -269.045967 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -76.123 Dist. restrs. and SS energy: -36.000 (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: 191 Temperature: 1.100000 Total energy: -758.687227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.687227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.687227 (E_RNA) where: Base-Base interactions energy: -478.178 where: short stacking energy: -218.780 Base-Backbone interact. energy: 0.047 local terms energy: -244.556324 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -724.013584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.013584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.013584 (E_RNA) where: Base-Base interactions energy: -470.500 where: short stacking energy: -218.849 Base-Backbone interact. energy: -0.511 local terms energy: -253.002707 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -65.216 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: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -616.485830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.485830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285830 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.821 local terms energy: -222.205834 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -498.762147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.762147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.762147 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.654 local terms energy: -187.477162 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -378.977985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.977985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.977985 (E_RNA) where: Base-Base interactions energy: -165.023 where: short stacking energy: -96.167 Base-Backbone interact. energy: -1.858 local terms energy: -176.096537 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -361.487395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.487395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.487395 (E_RNA) where: Base-Base interactions energy: -152.976 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.848 local terms energy: -171.664160 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: -36.000 (S_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: 192 Temperature: 0.900000 Total energy: -921.837137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.837137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.837137 (E_RNA) where: Base-Base interactions energy: -586.897 where: short stacking energy: -292.977 Base-Backbone interact. energy: -0.131 local terms energy: -298.808932 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -92.303 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -890.623598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.623598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.423598 (E_RNA) where: Base-Base interactions energy: -563.349 where: short stacking energy: -277.379 Base-Backbone interact. energy: -0.801 local terms energy: -292.274276 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -79.442 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -872.680079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.680079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.680079 (E_RNA) where: Base-Base interactions energy: -553.443 where: short stacking energy: -274.927 Base-Backbone interact. energy: 1.425 local terms energy: -284.662107 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -87.696 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -827.339637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.339637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.339637 (E_RNA) where: Base-Base interactions energy: -531.622 where: short stacking energy: -253.422 Base-Backbone interact. energy: 0.808 local terms energy: -260.525441 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -68.731 Dist. restrs. and SS energy: -36.000 (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: 192 Temperature: 1.100000 Total energy: -782.960674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.960674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.760674 (E_RNA) where: Base-Base interactions energy: -500.555 where: short stacking energy: -243.394 Base-Backbone interact. energy: -0.584 local terms energy: -247.621624 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -69.136 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -691.246325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.246325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.246325 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -209.242 Base-Backbone interact. energy: 0.513 local terms energy: -248.671012 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -58.139 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: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -607.852845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852845 (E_RNA) where: Base-Base interactions energy: -372.492 where: short stacking energy: -177.145 Base-Backbone interact. energy: -1.097 local terms energy: -198.263988 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -491.893148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.893148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.693148 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.801 local terms energy: -199.953035 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -387.649852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.649852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.649852 (E_RNA) where: Base-Base interactions energy: -156.457 where: short stacking energy: -85.931 Base-Backbone interact. energy: 0.455 local terms energy: -195.647668 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -371.542388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.542388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.542388 (E_RNA) where: Base-Base interactions energy: -184.138 where: short stacking energy: -87.003 Base-Backbone interact. energy: -1.698 local terms energy: -149.707153 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: -36.000 (S_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: 193 Temperature: 0.900000 Total energy: -920.199049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.199049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.999049 (E_RNA) where: Base-Base interactions energy: -587.238 where: short stacking energy: -288.066 Base-Backbone interact. energy: -0.646 local terms energy: -298.115062 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -83.261 Dist. restrs. and SS energy: -34.200 (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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -873.092423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.092423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.092423 (E_RNA) where: Base-Base interactions energy: -534.517 where: short stacking energy: -260.145 Base-Backbone interact. energy: -0.733 local terms energy: -301.843236 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -83.024 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -900.516417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.516417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.516417 (E_RNA) where: Base-Base interactions energy: -581.241 where: short stacking energy: -280.040 Base-Backbone interact. energy: 1.730 local terms energy: -285.005451 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -88.067 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -839.238695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.238695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.238695 (E_RNA) where: Base-Base interactions energy: -531.489 where: short stacking energy: -261.149 Base-Backbone interact. energy: -0.571 local terms energy: -271.178837 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: -36.000 (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: 193 Temperature: 1.100000 Total energy: -798.377125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.377125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.177125 (E_RNA) where: Base-Base interactions energy: -516.830 where: short stacking energy: -241.782 Base-Backbone interact. energy: -0.737 local terms energy: -246.610536 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -681.961277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.961277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.961277 (E_RNA) where: Base-Base interactions energy: -444.962 where: short stacking energy: -209.774 Base-Backbone interact. energy: -1.676 local terms energy: -235.323163 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -44.944 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -636.020944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.020944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020944 (E_RNA) where: Base-Base interactions energy: -381.328 where: short stacking energy: -182.866 Base-Backbone interact. energy: -1.730 local terms energy: -216.962797 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -508.303667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.303667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.303667 (E_RNA) where: Base-Base interactions energy: -274.013 where: short stacking energy: -138.246 Base-Backbone interact. energy: 4.432 local terms energy: -202.722433 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -388.002663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.002663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.002663 (E_RNA) where: Base-Base interactions energy: -177.565 where: short stacking energy: -92.315 Base-Backbone interact. energy: -1.301 local terms energy: -173.136700 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -381.462996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.462996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.262996 (E_RNA) where: Base-Base interactions energy: -176.070 where: short stacking energy: -91.654 Base-Backbone interact. energy: 1.186 local terms energy: -172.378933 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -923.050525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.050525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.050525 (E_RNA) where: Base-Base interactions energy: -585.053 where: short stacking energy: -293.037 Base-Backbone interact. energy: -0.994 local terms energy: -301.003874 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -89.632 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -888.376578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.376578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.376578 (E_RNA) where: Base-Base interactions energy: -552.945 where: short stacking energy: -280.356 Base-Backbone interact. energy: -0.312 local terms energy: -299.119496 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -51.435 tors. eta vs tors. theta energy: -88.584 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -894.982218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.982218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.982218 (E_RNA) where: Base-Base interactions energy: -576.729 where: short stacking energy: -276.928 Base-Backbone interact. energy: 3.299 local terms energy: -285.552006 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -87.280 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -803.927803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.927803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.927803 (E_RNA) where: Base-Base interactions energy: -509.890 where: short stacking energy: -251.521 Base-Backbone interact. energy: 1.656 local terms energy: -259.693935 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -72.302 Dist. restrs. and SS energy: -36.000 (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: 194 Temperature: 1.100000 Total energy: -801.542735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.542735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.542735 (E_RNA) where: Base-Base interactions energy: -506.064 where: short stacking energy: -226.783 Base-Backbone interact. energy: -0.623 local terms energy: -258.855823 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -654.356778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.356778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.356778 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -200.247 Base-Backbone interact. energy: -1.497 local terms energy: -225.180068 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -54.986 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: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -531.361992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.361992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.361992 (E_RNA) where: Base-Base interactions energy: -310.131 where: short stacking energy: -154.670 Base-Backbone interact. energy: 0.007 local terms energy: -185.237901 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -615.169434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.169434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.169434 (E_RNA) where: Base-Base interactions energy: -363.976 where: short stacking energy: -182.592 Base-Backbone interact. energy: -0.406 local terms energy: -214.786649 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -397.738133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.738133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.538133 (E_RNA) where: Base-Base interactions energy: -196.961 where: short stacking energy: -107.367 Base-Backbone interact. energy: 0.258 local terms energy: -166.835172 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -370.580663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.580663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.180663 (E_RNA) where: Base-Base interactions energy: -169.151 where: short stacking energy: -93.366 Base-Backbone interact. energy: -0.611 local terms energy: -168.418540 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -930.316856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.316856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.916856 (E_RNA) where: Base-Base interactions energy: -595.086 where: short stacking energy: -287.144 Base-Backbone interact. energy: 0.214 local terms energy: -303.044601 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -87.881 Dist. restrs. and SS energy: -32.400 (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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -880.003195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.003195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.003195 (E_RNA) where: Base-Base interactions energy: -545.929 where: short stacking energy: -274.102 Base-Backbone interact. energy: -0.401 local terms energy: -297.673061 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -65.848 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -84.927 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -888.602543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.602543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.602543 (E_RNA) where: Base-Base interactions energy: -567.085 where: short stacking energy: -273.838 Base-Backbone interact. energy: -0.601 local terms energy: -284.915751 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -84.711 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -811.903862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.903862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.903862 (E_RNA) where: Base-Base interactions energy: -498.335 where: short stacking energy: -242.076 Base-Backbone interact. energy: -0.241 local terms energy: -277.328043 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: -36.000 (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: 195 Temperature: 1.100000 Total energy: -764.433840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.433840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.433840 (E_RNA) where: Base-Base interactions energy: -466.232 where: short stacking energy: -213.481 Base-Backbone interact. energy: -1.637 local terms energy: -260.564770 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -669.337730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.337730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.337730 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -186.748 Base-Backbone interact. energy: -1.106 local terms energy: -232.331800 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -46.039 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: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -547.007887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.007887 (E_RNA) where: Base-Base interactions energy: -315.969 where: short stacking energy: -160.453 Base-Backbone interact. energy: 1.386 local terms energy: -196.425121 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -579.249850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.249850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049850 (E_RNA) where: Base-Base interactions energy: -340.143 where: short stacking energy: -173.836 Base-Backbone interact. energy: 1.146 local terms energy: -206.052865 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -410.036523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.036523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.836523 (E_RNA) where: Base-Base interactions energy: -188.867 where: short stacking energy: -112.468 Base-Backbone interact. energy: -0.724 local terms energy: -186.245845 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -400.645698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.645698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.445698 (E_RNA) where: Base-Base interactions energy: -201.243 where: short stacking energy: -109.068 Base-Backbone interact. energy: -0.389 local terms energy: -164.813784 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -922.955587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.955587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.955587 (E_RNA) where: Base-Base interactions energy: -584.557 where: short stacking energy: -277.024 Base-Backbone interact. energy: 0.239 local terms energy: -302.637343 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -89.207 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -897.861666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.861666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.861666 (E_RNA) where: Base-Base interactions energy: -558.251 where: short stacking energy: -280.215 Base-Backbone interact. energy: -0.601 local terms energy: -303.009105 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -89.052 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -903.200950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.200950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.200950 (E_RNA) where: Base-Base interactions energy: -580.510 where: short stacking energy: -265.317 Base-Backbone interact. energy: -0.103 local terms energy: -286.588428 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -87.166 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -795.098870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.098870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.098870 (E_RNA) where: Base-Base interactions energy: -496.451 where: short stacking energy: -234.064 Base-Backbone interact. energy: 0.407 local terms energy: -263.054168 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -69.430 Dist. restrs. and SS energy: -36.000 (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: 196 Temperature: 1.100000 Total energy: -774.645161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.645161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.645161 (E_RNA) where: Base-Base interactions energy: -470.123 where: short stacking energy: -218.476 Base-Backbone interact. energy: -0.902 local terms energy: -267.620063 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -689.873864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.873864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.873864 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -206.773 Base-Backbone interact. energy: -0.630 local terms energy: -254.666524 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -55.465 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -585.811759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.611759 (E_RNA) where: Base-Base interactions energy: -339.972 where: short stacking energy: -159.843 Base-Backbone interact. energy: -2.335 local terms energy: -209.304470 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -520.387629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.387629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.987629 (E_RNA) where: Base-Base interactions energy: -301.884 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.441 local terms energy: -185.662756 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -426.466606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.466606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.266606 (E_RNA) where: Base-Base interactions energy: -213.632 where: short stacking energy: -116.738 Base-Backbone interact. energy: 2.429 local terms energy: -181.063315 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: -34.200 (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: 196 Temperature: 1.350000 Total energy: -369.440794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.440794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.440794 (E_RNA) where: Base-Base interactions energy: -162.743 where: short stacking energy: -77.434 Base-Backbone interact. energy: 0.118 local terms energy: -170.815275 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: -36.000 (S_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: 197 Temperature: 0.900000 Total energy: -944.011235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.011235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.011235 (E_RNA) where: Base-Base interactions energy: -607.147 where: short stacking energy: -294.154 Base-Backbone interact. energy: -0.151 local terms energy: -300.712666 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -92.591 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -932.680432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.680432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.680432 (E_RNA) where: Base-Base interactions energy: -600.877 where: short stacking energy: -288.539 Base-Backbone interact. energy: -0.408 local terms energy: -295.395538 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -92.858 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -858.250025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.250025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.250025 (E_RNA) where: Base-Base interactions energy: -521.434 where: short stacking energy: -257.486 Base-Backbone interact. energy: -0.548 local terms energy: -300.268132 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -87.449 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -793.629400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.629400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.629400 (E_RNA) where: Base-Base interactions energy: -484.340 where: short stacking energy: -242.363 Base-Backbone interact. energy: -0.286 local terms energy: -273.003865 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -74.021 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -774.215349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.215349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.015349 (E_RNA) where: Base-Base interactions energy: -490.148 where: short stacking energy: -257.624 Base-Backbone interact. energy: -0.240 local terms energy: -249.628000 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -741.656138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.656138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.656138 (E_RNA) where: Base-Base interactions energy: -482.110 where: short stacking energy: -234.661 Base-Backbone interact. energy: 0.496 local terms energy: -260.042679 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -64.549 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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -588.026960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.026960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.026960 (E_RNA) where: Base-Base interactions energy: -329.251 where: short stacking energy: -154.559 Base-Backbone interact. energy: 2.249 local terms energy: -225.024994 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -486.243180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.243180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.043180 (E_RNA) where: Base-Base interactions energy: -263.579 where: short stacking energy: -130.585 Base-Backbone interact. energy: -1.269 local terms energy: -187.195374 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -414.067296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.067296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.067296 (E_RNA) where: Base-Base interactions energy: -198.833 where: short stacking energy: -126.403 Base-Backbone interact. energy: 1.269 local terms energy: -180.503358 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -367.594413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.594413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.394413 (E_RNA) where: Base-Base interactions energy: -161.109 where: short stacking energy: -101.597 Base-Backbone interact. energy: -1.319 local terms energy: -170.966747 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -930.048936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.048936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.048936 (E_RNA) where: Base-Base interactions energy: -612.401 where: short stacking energy: -300.408 Base-Backbone interact. energy: -0.370 local terms energy: -281.277876 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -91.475 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -923.657068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.657068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.657068 (E_RNA) where: Base-Base interactions energy: -585.267 where: short stacking energy: -280.574 Base-Backbone interact. energy: -0.206 local terms energy: -302.184535 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -86.550 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -832.899384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.899384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.899384 (E_RNA) where: Base-Base interactions energy: -518.080 where: short stacking energy: -253.375 Base-Backbone interact. energy: 0.146 local terms energy: -278.965210 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -73.497 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -811.752908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.752908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.752908 (E_RNA) where: Base-Base interactions energy: -498.750 where: short stacking energy: -255.378 Base-Backbone interact. energy: -0.586 local terms energy: -276.416538 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -80.490 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -797.618141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.618141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.618141 (E_RNA) where: Base-Base interactions energy: -488.993 where: short stacking energy: -223.724 Base-Backbone interact. energy: -1.381 local terms energy: -271.244124 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -73.267 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -739.079713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.079713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.079713 (E_RNA) where: Base-Base interactions energy: -488.309 where: short stacking energy: -224.353 Base-Backbone interact. energy: -0.963 local terms energy: -249.807737 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -65.211 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -595.016821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016821 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -185.214 Base-Backbone interact. energy: 1.735 local terms energy: -198.208462 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -487.941480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.941480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.941480 (E_RNA) where: Base-Base interactions energy: -255.423 where: short stacking energy: -134.786 Base-Backbone interact. energy: 0.756 local terms energy: -197.274405 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -389.235688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.235688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.235688 (E_RNA) where: Base-Base interactions energy: -185.444 where: short stacking energy: -109.621 Base-Backbone interact. energy: -2.149 local terms energy: -165.641894 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -367.523271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.523271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.123271 (E_RNA) where: Base-Base interactions energy: -154.204 where: short stacking energy: -93.463 Base-Backbone interact. energy: -1.378 local terms energy: -179.541795 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -934.224196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.224196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.224196 (E_RNA) where: Base-Base interactions energy: -594.250 where: short stacking energy: -292.726 Base-Backbone interact. energy: -0.099 local terms energy: -303.874901 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -84.525 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -915.453283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.453283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.453283 (E_RNA) where: Base-Base interactions energy: -583.302 where: short stacking energy: -284.604 Base-Backbone interact. energy: -1.316 local terms energy: -294.835267 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -91.597 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -839.679943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.679943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.679943 (E_RNA) where: Base-Base interactions energy: -528.868 where: short stacking energy: -234.077 Base-Backbone interact. energy: -0.613 local terms energy: -274.198445 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -73.181 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -808.145630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.145630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.145630 (E_RNA) where: Base-Base interactions energy: -493.441 where: short stacking energy: -258.623 Base-Backbone interact. energy: 0.556 local terms energy: -279.260129 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -81.165 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -755.500456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.500456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.500456 (E_RNA) where: Base-Base interactions energy: -459.277 where: short stacking energy: -231.245 Base-Backbone interact. energy: -0.253 local terms energy: -259.970311 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -725.642509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.642509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.642509 (E_RNA) where: Base-Base interactions energy: -482.786 where: short stacking energy: -239.573 Base-Backbone interact. energy: -0.656 local terms energy: -242.200509 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -66.287 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -599.318109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318109 (E_RNA) where: Base-Base interactions energy: -368.527 where: short stacking energy: -185.786 Base-Backbone interact. energy: -0.101 local terms energy: -194.690032 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -520.049227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.049227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.849227 (E_RNA) where: Base-Base interactions energy: -280.517 where: short stacking energy: -150.840 Base-Backbone interact. energy: 1.818 local terms energy: -207.149675 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -402.610657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.610657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.610657 (E_RNA) where: Base-Base interactions energy: -183.415 where: short stacking energy: -111.927 Base-Backbone interact. energy: -0.632 local terms energy: -182.563956 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -353.697807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.697807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.697807 (E_RNA) where: Base-Base interactions energy: -163.405 where: short stacking energy: -74.142 Base-Backbone interact. energy: 0.873 local terms energy: -155.165469 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: -36.000 (S_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: 200 Temperature: 0.900000 Total energy: -914.833459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.833459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.833459 (E_RNA) where: Base-Base interactions energy: -572.740 where: short stacking energy: -276.230 Base-Backbone interact. energy: -0.334 local terms energy: -305.759491 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -86.443 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -900.293924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.293924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.293924 (E_RNA) where: Base-Base interactions energy: -563.626 where: short stacking energy: -280.187 Base-Backbone interact. energy: -1.239 local terms energy: -299.428915 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -89.969 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -835.125930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.125930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.125930 (E_RNA) where: Base-Base interactions energy: -527.716 where: short stacking energy: -246.008 Base-Backbone interact. energy: 0.004 local terms energy: -271.413948 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -76.749 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -783.900395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.900395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.900395 (E_RNA) where: Base-Base interactions energy: -479.878 where: short stacking energy: -239.850 Base-Backbone interact. energy: 2.704 local terms energy: -270.726036 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -760.456511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.456511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.456511 (E_RNA) where: Base-Base interactions energy: -473.930 where: short stacking energy: -223.540 Base-Backbone interact. energy: -0.930 local terms energy: -249.596995 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -740.825990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.825990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.825990 (E_RNA) where: Base-Base interactions energy: -496.399 where: short stacking energy: -243.755 Base-Backbone interact. energy: 1.921 local terms energy: -246.347918 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -60.826 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -632.403724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.403724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.203724 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -189.445 Base-Backbone interact. energy: -0.310 local terms energy: -213.447246 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -491.191272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.191272 (E_RNA) where: Base-Base interactions energy: -274.552 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.810 local terms energy: -179.829437 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -380.094880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.094880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.094880 (E_RNA) where: Base-Base interactions energy: -166.524 where: short stacking energy: -103.914 Base-Backbone interact. energy: -0.300 local terms energy: -177.271044 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -374.912380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.912380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.912380 (E_RNA) where: Base-Base interactions energy: -170.419 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.612 local terms energy: -167.881044 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: -36.000 (S_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: 201 Temperature: 0.900000 Total energy: -929.105640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.105640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.905640 (E_RNA) where: Base-Base interactions energy: -583.160 where: short stacking energy: -288.174 Base-Backbone interact. energy: -0.576 local terms energy: -311.169552 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -72.286 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -86.377 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -878.347379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.347379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.347379 (E_RNA) where: Base-Base interactions energy: -547.512 where: short stacking energy: -264.837 Base-Backbone interact. energy: -0.412 local terms energy: -294.422657 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -87.014 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -838.265790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.265790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.065790 (E_RNA) where: Base-Base interactions energy: -518.557 where: short stacking energy: -250.067 Base-Backbone interact. energy: -0.240 local terms energy: -285.269147 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -74.668 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -771.382694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.382694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.382694 (E_RNA) where: Base-Base interactions energy: -464.940 where: short stacking energy: -232.988 Base-Backbone interact. energy: -0.466 local terms energy: -269.977145 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -72.968 Dist. restrs. and SS energy: -36.000 (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: 201 Temperature: 1.100000 Total energy: -742.362195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.362195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.362195 (E_RNA) where: Base-Base interactions energy: -469.667 where: short stacking energy: -240.935 Base-Backbone interact. energy: -1.633 local terms energy: -235.061644 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -62.190 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -737.106305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.106305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.106305 (E_RNA) where: Base-Base interactions energy: -485.603 where: short stacking energy: -221.644 Base-Backbone interact. energy: -0.855 local terms energy: -250.648226 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -61.343 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -668.624290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.624290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.424290 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -208.663 Base-Backbone interact. energy: -2.156 local terms energy: -234.150604 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -450.968056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.968056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.968056 (E_RNA) where: Base-Base interactions energy: -245.032 where: short stacking energy: -127.924 Base-Backbone interact. energy: -1.912 local terms energy: -168.024039 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -399.183482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.183482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.983482 (E_RNA) where: Base-Base interactions energy: -203.596 where: short stacking energy: -109.848 Base-Backbone interact. energy: 0.093 local terms energy: -161.480540 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -374.901115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.901115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.901115 (E_RNA) where: Base-Base interactions energy: -182.588 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.673 local terms energy: -155.639462 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: -36.000 (S_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: 202 Temperature: 0.900000 Total energy: -916.723057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.723057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.723057 (E_RNA) where: Base-Base interactions energy: -582.492 where: short stacking energy: -268.521 Base-Backbone interact. energy: -0.225 local terms energy: -298.005860 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -86.321 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -911.213360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.213360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.213360 (E_RNA) where: Base-Base interactions energy: -572.372 where: short stacking energy: -289.796 Base-Backbone interact. energy: 1.782 local terms energy: -304.623424 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -67.537 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -90.038 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -850.113602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.113602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.113602 (E_RNA) where: Base-Base interactions energy: -543.181 where: short stacking energy: -242.627 Base-Backbone interact. energy: -0.581 local terms energy: -270.351215 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -72.837 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -807.187822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.187822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.987822 (E_RNA) where: Base-Base interactions energy: -505.115 where: short stacking energy: -237.852 Base-Backbone interact. energy: 1.615 local terms energy: -269.487609 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -738.364285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.364285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.364285 (E_RNA) where: Base-Base interactions energy: -485.732 where: short stacking energy: -222.543 Base-Backbone interact. energy: -1.080 local terms energy: -251.552069 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -66.475 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -758.755383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.755383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.755383 (E_RNA) where: Base-Base interactions energy: -483.839 where: short stacking energy: -235.905 Base-Backbone interact. energy: -1.509 local terms energy: -237.407309 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -659.374585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.374585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.374585 (E_RNA) where: Base-Base interactions energy: -391.100 where: short stacking energy: -186.627 Base-Backbone interact. energy: -1.001 local terms energy: -231.273358 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -457.783290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.783290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.783290 (E_RNA) where: Base-Base interactions energy: -238.239 where: short stacking energy: -99.761 Base-Backbone interact. energy: -1.207 local terms energy: -182.337445 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -389.838921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.838921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.838921 (E_RNA) where: Base-Base interactions energy: -185.437 where: short stacking energy: -109.414 Base-Backbone interact. energy: -1.308 local terms energy: -167.094014 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -368.544838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.544838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.544838 (E_RNA) where: Base-Base interactions energy: -158.533 where: short stacking energy: -93.565 Base-Backbone interact. energy: -1.445 local terms energy: -172.567062 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: -36.000 (S_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: 203 Temperature: 0.900000 Total energy: -920.779557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.779557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.779557 (E_RNA) where: Base-Base interactions energy: -575.749 where: short stacking energy: -274.278 Base-Backbone interact. energy: -0.719 local terms energy: -308.310829 where: bonds (distance) C4'-P energy: -59.527 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -85.343 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -899.804057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.804057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.804057 (E_RNA) where: Base-Base interactions energy: -577.867 where: short stacking energy: -278.685 Base-Backbone interact. energy: -0.239 local terms energy: -285.698077 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -79.591 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -862.920721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.920721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.920721 (E_RNA) where: Base-Base interactions energy: -543.795 where: short stacking energy: -256.245 Base-Backbone interact. energy: -0.866 local terms energy: -282.259981 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -76.991 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -795.345876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.345876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.345876 (E_RNA) where: Base-Base interactions energy: -507.840 where: short stacking energy: -238.758 Base-Backbone interact. energy: -0.732 local terms energy: -250.774168 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -755.029483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.029483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.029483 (E_RNA) where: Base-Base interactions energy: -494.337 where: short stacking energy: -237.270 Base-Backbone interact. energy: -0.880 local terms energy: -259.813000 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -67.430 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: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -747.049216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.049216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.049216 (E_RNA) where: Base-Base interactions energy: -467.984 where: short stacking energy: -208.060 Base-Backbone interact. energy: -2.782 local terms energy: -240.283521 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -630.089199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.089199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.889199 (E_RNA) where: Base-Base interactions energy: -369.999 where: short stacking energy: -174.303 Base-Backbone interact. energy: -1.136 local terms energy: -224.754114 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -499.332306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.332306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.332306 (E_RNA) where: Base-Base interactions energy: -294.362 where: short stacking energy: -137.142 Base-Backbone interact. energy: 1.686 local terms energy: -170.656435 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -379.556101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.556101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.556101 (E_RNA) where: Base-Base interactions energy: -170.882 where: short stacking energy: -95.639 Base-Backbone interact. energy: -0.603 local terms energy: -172.071495 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -385.200187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.200187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.200187 (E_RNA) where: Base-Base interactions energy: -171.333 where: short stacking energy: -111.646 Base-Backbone interact. energy: -0.089 local terms energy: -177.778094 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: -36.000 (S_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: 204 Temperature: 0.900000 Total energy: -900.135127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.135127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.935127 (E_RNA) where: Base-Base interactions energy: -570.489 where: short stacking energy: -285.587 Base-Backbone interact. energy: -0.874 local terms energy: -294.572532 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -86.666 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -911.724647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.724647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.724647 (E_RNA) where: Base-Base interactions energy: -584.092 where: short stacking energy: -272.427 Base-Backbone interact. energy: -0.271 local terms energy: -291.362462 where: bonds (distance) C4'-P energy: -57.540 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -88.879 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -845.847570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.847570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.847570 (E_RNA) where: Base-Base interactions energy: -525.639 where: short stacking energy: -246.688 Base-Backbone interact. energy: -0.093 local terms energy: -284.116298 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -797.872279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.872279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.872279 (E_RNA) where: Base-Base interactions energy: -488.873 where: short stacking energy: -233.330 Base-Backbone interact. energy: -1.062 local terms energy: -271.936814 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -73.011 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -782.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.782719 (E_RNA) where: Base-Base interactions energy: -519.182 where: short stacking energy: -246.095 Base-Backbone interact. energy: -1.102 local terms energy: -262.498955 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -70.532 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -742.600671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.600671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.600671 (E_RNA) where: Base-Base interactions energy: -458.173 where: short stacking energy: -219.824 Base-Backbone interact. energy: -0.913 local terms energy: -247.514449 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -629.107316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.107316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107316 (E_RNA) where: Base-Base interactions energy: -373.045 where: short stacking energy: -181.982 Base-Backbone interact. energy: -0.889 local terms energy: -219.174065 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -487.676627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.676627 (E_RNA) where: Base-Base interactions energy: -249.448 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.090 local terms energy: -202.138363 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -357.607283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.607283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.607283 (E_RNA) where: Base-Base interactions energy: -170.554 where: short stacking energy: -107.411 Base-Backbone interact. energy: 3.212 local terms energy: -154.264991 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -367.036444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.036444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.036444 (E_RNA) where: Base-Base interactions energy: -169.117 where: short stacking energy: -101.666 Base-Backbone interact. energy: -1.474 local terms energy: -160.445385 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: -36.000 (S_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: 205 Temperature: 0.900000 Total energy: -913.415870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.415870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.415870 (E_RNA) where: Base-Base interactions energy: -571.374 where: short stacking energy: -277.903 Base-Backbone interact. energy: -0.752 local terms energy: -305.289980 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -88.456 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -911.318148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.318148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.118148 (E_RNA) where: Base-Base interactions energy: -586.299 where: short stacking energy: -300.508 Base-Backbone interact. energy: -0.063 local terms energy: -290.755533 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -85.491 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -859.091943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.091943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.091943 (E_RNA) where: Base-Base interactions energy: -544.874 where: short stacking energy: -269.551 Base-Backbone interact. energy: 0.173 local terms energy: -278.391006 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -60.190 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -78.931 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -827.133670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.133670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.133670 (E_RNA) where: Base-Base interactions energy: -551.032 where: short stacking energy: -267.498 Base-Backbone interact. energy: -0.403 local terms energy: -275.698833 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -79.705 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -781.655171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.655171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.655171 (E_RNA) where: Base-Base interactions energy: -475.924 where: short stacking energy: -239.142 Base-Backbone interact. energy: -1.433 local terms energy: -268.297503 where: bonds (distance) C4'-P energy: -53.860 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -74.058 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -702.779214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.779214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.779214 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -197.617 Base-Backbone interact. energy: 6.567 local terms energy: -252.113029 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -641.680351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.680351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.480351 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -189.762 Base-Backbone interact. energy: -0.788 local terms energy: -219.467021 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -492.818095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.818095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.818095 (E_RNA) where: Base-Base interactions energy: -272.064 where: short stacking energy: -119.339 Base-Backbone interact. energy: 4.419 local terms energy: -189.173064 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -364.981393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.981393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.781393 (E_RNA) where: Base-Base interactions energy: -168.011 where: short stacking energy: -84.562 Base-Backbone interact. energy: 3.389 local terms energy: -166.159662 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: -34.200 (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: 205 Temperature: 1.350000 Total energy: -354.006106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.006106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.806106 (E_RNA) where: Base-Base interactions energy: -163.817 where: short stacking energy: -88.514 Base-Backbone interact. energy: 1.109 local terms energy: -157.098677 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -911.395306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.395306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.395306 (E_RNA) where: Base-Base interactions energy: -580.621 where: short stacking energy: -281.348 Base-Backbone interact. energy: -0.761 local terms energy: -294.014080 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -78.992 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -901.625734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.625734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.625734 (E_RNA) where: Base-Base interactions energy: -558.922 where: short stacking energy: -278.227 Base-Backbone interact. energy: -0.024 local terms energy: -306.678893 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -48.147 tors. eta vs tors. theta energy: -89.441 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -889.771767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.771767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.771767 (E_RNA) where: Base-Base interactions energy: -597.532 where: short stacking energy: -290.195 Base-Backbone interact. energy: -0.742 local terms energy: -291.497732 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -91.457 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: 206 Temperature: 1.050000 Total energy: -817.596931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.596931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.596931 (E_RNA) where: Base-Base interactions energy: -516.206 where: short stacking energy: -235.757 Base-Backbone interact. energy: 0.890 local terms energy: -266.280878 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -766.534706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.534706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.334706 (E_RNA) where: Base-Base interactions energy: -483.740 where: short stacking energy: -203.154 Base-Backbone interact. energy: -1.923 local terms energy: -246.672083 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -651.788963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.788963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.788963 (E_RNA) where: Base-Base interactions energy: -384.035 where: short stacking energy: -181.925 Base-Backbone interact. energy: -0.486 local terms energy: -231.267527 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -598.511511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.511511 (E_RNA) where: Base-Base interactions energy: -362.323 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.076 local terms energy: -200.112955 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -458.997393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.997393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.997393 (E_RNA) where: Base-Base interactions energy: -253.070 where: short stacking energy: -117.882 Base-Backbone interact. energy: -1.447 local terms energy: -168.481231 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -380.758935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.758935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.758935 (E_RNA) where: Base-Base interactions energy: -183.256 where: short stacking energy: -101.494 Base-Backbone interact. energy: 1.189 local terms energy: -162.692291 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -347.592114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.592114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.192114 (E_RNA) where: Base-Base interactions energy: -166.051 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.487 local terms energy: -148.653981 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -914.954340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.954340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.954340 (E_RNA) where: Base-Base interactions energy: -596.447 where: short stacking energy: -278.490 Base-Backbone interact. energy: -1.249 local terms energy: -281.258424 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -84.285 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -939.722784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.722784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.722784 (E_RNA) where: Base-Base interactions energy: -640.726 where: short stacking energy: -324.789 Base-Backbone interact. energy: 0.726 local terms energy: -299.722857 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -93.880 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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -876.115168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.115168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.115168 (E_RNA) where: Base-Base interactions energy: -544.723 where: short stacking energy: -257.589 Base-Backbone interact. energy: 0.612 local terms energy: -296.003779 where: bonds (distance) C4'-P energy: -62.187 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -77.004 Dist. restrs. and SS energy: -36.000 (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: 207 Temperature: 1.050000 Total energy: -804.362399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.362399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.362399 (E_RNA) where: Base-Base interactions energy: -516.320 where: short stacking energy: -246.398 Base-Backbone interact. energy: -0.794 local terms energy: -251.248447 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -788.482110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.482110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.082110 (E_RNA) where: Base-Base interactions energy: -493.211 where: short stacking energy: -240.717 Base-Backbone interact. energy: 0.056 local terms energy: -262.927770 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -69.757 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -654.759958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.759958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.159958 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -212.210 Base-Backbone interact. energy: 0.187 local terms energy: -231.063687 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -595.779412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.779412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579412 (E_RNA) where: Base-Base interactions energy: -350.689 where: short stacking energy: -168.822 Base-Backbone interact. energy: 0.826 local terms energy: -211.716323 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -465.261780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.261780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.261780 (E_RNA) where: Base-Base interactions energy: -247.464 where: short stacking energy: -111.762 Base-Backbone interact. energy: 0.727 local terms energy: -182.524815 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -370.457814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.457814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.257814 (E_RNA) where: Base-Base interactions energy: -174.206 where: short stacking energy: -104.866 Base-Backbone interact. energy: -0.912 local terms energy: -161.140207 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -349.620109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.620109 (E_RNA) where: Base-Base interactions energy: -168.489 where: short stacking energy: -91.386 Base-Backbone interact. energy: 4.173 local terms energy: -149.303987 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -958.668027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.668027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.668027 (E_RNA) where: Base-Base interactions energy: -646.808 where: short stacking energy: -311.587 Base-Backbone interact. energy: -0.169 local terms energy: -311.690489 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -99.235 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -886.235014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.235014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.235014 (E_RNA) where: Base-Base interactions energy: -585.374 where: short stacking energy: -280.612 Base-Backbone interact. energy: -0.014 local terms energy: -264.847357 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -82.722 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -884.888294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.888294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.688294 (E_RNA) where: Base-Base interactions energy: -577.216 where: short stacking energy: -263.894 Base-Backbone interact. energy: -1.515 local terms energy: -271.957885 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -75.949 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -821.476397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.476397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.476397 (E_RNA) where: Base-Base interactions energy: -537.079 where: short stacking energy: -258.139 Base-Backbone interact. energy: -0.733 local terms energy: -247.664403 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -76.615 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -768.844892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.844892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.844892 (E_RNA) where: Base-Base interactions energy: -491.208 where: short stacking energy: -230.513 Base-Backbone interact. energy: 1.011 local terms energy: -242.648351 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -646.395057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.395057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.195057 (E_RNA) where: Base-Base interactions energy: -380.889 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.581 local terms energy: -230.724883 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -597.620978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620978 (E_RNA) where: Base-Base interactions energy: -344.416 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.070 local terms energy: -217.135404 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -470.161895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.161895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.161895 (E_RNA) where: Base-Base interactions energy: -237.739 where: short stacking energy: -120.802 Base-Backbone interact. energy: -1.653 local terms energy: -194.769888 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -380.379592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.379592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.379592 (E_RNA) where: Base-Base interactions energy: -159.700 where: short stacking energy: -90.944 Base-Backbone interact. energy: 2.599 local terms energy: -187.277979 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -363.108922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.108922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.108922 (E_RNA) where: Base-Base interactions energy: -158.426 where: short stacking energy: -85.856 Base-Backbone interact. energy: 0.733 local terms energy: -169.416003 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -966.488280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.488280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.488280 (E_RNA) where: Base-Base interactions energy: -650.563 where: short stacking energy: -319.145 Base-Backbone interact. energy: -0.189 local terms energy: -315.736506 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -62.651 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -94.513 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -900.768003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.768003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.568003 (E_RNA) where: Base-Base interactions energy: -553.775 where: short stacking energy: -261.465 Base-Backbone interact. energy: -0.861 local terms energy: -311.932332 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -80.722 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -875.160655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.160655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.960655 (E_RNA) where: Base-Base interactions energy: -556.636 where: short stacking energy: -272.112 Base-Backbone interact. energy: -0.301 local terms energy: -284.023901 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -79.871 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -784.779191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.779191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.779191 (E_RNA) where: Base-Base interactions energy: -490.183 where: short stacking energy: -222.655 Base-Backbone interact. energy: -0.228 local terms energy: -258.367805 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -66.069 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -765.922381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.922381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.722381 (E_RNA) where: Base-Base interactions energy: -458.078 where: short stacking energy: -222.359 Base-Backbone interact. energy: 1.568 local terms energy: -275.212334 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -63.723 Dist. restrs. and SS energy: -34.200 (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: 209 Temperature: 1.150000 Total energy: -603.846335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846335 (E_RNA) where: Base-Base interactions energy: -331.541 where: short stacking energy: -162.089 Base-Backbone interact. energy: 2.743 local terms energy: -239.048422 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -632.019003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.019003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019003 (E_RNA) where: Base-Base interactions energy: -365.802 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.503 local terms energy: -229.713508 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -503.403952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.403952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.403952 (E_RNA) where: Base-Base interactions energy: -269.000 where: short stacking energy: -123.971 Base-Backbone interact. energy: -1.466 local terms energy: -196.937568 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -391.791393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.791393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.591393 (E_RNA) where: Base-Base interactions energy: -195.751 where: short stacking energy: -100.696 Base-Backbone interact. energy: -0.120 local terms energy: -161.719951 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -345.533133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.533133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.333133 (E_RNA) where: Base-Base interactions energy: -138.808 where: short stacking energy: -78.684 Base-Backbone interact. energy: -1.664 local terms energy: -170.860444 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -953.612881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.612881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.612881 (E_RNA) where: Base-Base interactions energy: -626.354 where: short stacking energy: -309.156 Base-Backbone interact. energy: -0.290 local terms energy: -326.969408 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -68.138 flat angles P-C4'-P energy: -53.543 tors. eta vs tors. theta energy: -99.231 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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -912.880739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.880739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.480739 (E_RNA) where: Base-Base interactions energy: -581.574 where: short stacking energy: -260.498 Base-Backbone interact. energy: 0.148 local terms energy: -299.055225 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -67.230 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -86.845 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -892.902967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.902967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.902967 (E_RNA) where: Base-Base interactions energy: -553.230 where: short stacking energy: -272.209 Base-Backbone interact. energy: 0.244 local terms energy: -303.916460 where: bonds (distance) C4'-P energy: -57.554 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -85.323 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -783.675807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.675807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.675807 (E_RNA) where: Base-Base interactions energy: -490.964 where: short stacking energy: -228.611 Base-Backbone interact. energy: 0.046 local terms energy: -256.758462 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -734.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.535700 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -187.602 Base-Backbone interact. energy: -0.774 local terms energy: -253.953702 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -603.804716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.604716 (E_RNA) where: Base-Base interactions energy: -343.415 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.293 local terms energy: -225.896968 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: -34.200 (S_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: 210 Temperature: 1.200000 Total energy: -584.485843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.485843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.485843 (E_RNA) where: Base-Base interactions energy: -345.845 where: short stacking energy: -172.307 Base-Backbone interact. energy: 4.313 local terms energy: -206.953065 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -516.249145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.249145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.049145 (E_RNA) where: Base-Base interactions energy: -296.255 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.047 local terms energy: -185.747321 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -370.736602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.736602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.336602 (E_RNA) where: Base-Base interactions energy: -193.515 where: short stacking energy: -99.177 Base-Backbone interact. energy: 7.753 local terms energy: -152.574653 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: -32.400 (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: 210 Temperature: 1.350000 Total energy: -387.683746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.683746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.483746 (E_RNA) where: Base-Base interactions energy: -176.352 where: short stacking energy: -100.804 Base-Backbone interact. energy: 0.069 local terms energy: -177.200829 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -954.910480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.910480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.910480 (E_RNA) where: Base-Base interactions energy: -623.296 where: short stacking energy: -305.242 Base-Backbone interact. energy: -0.115 local terms energy: -331.498857 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -96.913 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -920.915475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.915475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.715475 (E_RNA) where: Base-Base interactions energy: -592.567 where: short stacking energy: -285.058 Base-Backbone interact. energy: -0.151 local terms energy: -293.998202 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -91.225 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -874.290597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.290597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.290597 (E_RNA) where: Base-Base interactions energy: -553.259 where: short stacking energy: -272.463 Base-Backbone interact. energy: -0.708 local terms energy: -284.323002 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -80.304 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -797.476441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.476441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.476441 (E_RNA) where: Base-Base interactions energy: -510.187 where: short stacking energy: -239.855 Base-Backbone interact. energy: -0.350 local terms energy: -250.939040 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -746.713330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.713330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.713330 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -209.574 Base-Backbone interact. energy: -0.989 local terms energy: -273.619461 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -72.813 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -603.073135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.073135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073135 (E_RNA) where: Base-Base interactions energy: -334.371 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.990 local terms energy: -231.712354 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -591.278539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.278539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278539 (E_RNA) where: Base-Base interactions energy: -335.853 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.688 local terms energy: -218.736935 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -486.302480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.302480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.302480 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -130.888 Base-Backbone interact. energy: 0.774 local terms energy: -191.401041 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -375.155590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.155590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.755590 (E_RNA) where: Base-Base interactions energy: -164.882 where: short stacking energy: -83.603 Base-Backbone interact. energy: -0.938 local terms energy: -176.935648 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: -32.400 (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: 211 Temperature: 1.350000 Total energy: -352.260956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.260956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.060956 (E_RNA) where: Base-Base interactions energy: -148.021 where: short stacking energy: -96.975 Base-Backbone interact. energy: 0.258 local terms energy: -170.298085 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -926.845955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.845955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.845955 (E_RNA) where: Base-Base interactions energy: -577.004 where: short stacking energy: -285.591 Base-Backbone interact. energy: -0.008 local terms energy: -313.833779 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -91.456 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -969.674224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.674224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.674224 (E_RNA) where: Base-Base interactions energy: -649.763 where: short stacking energy: -313.239 Base-Backbone interact. energy: -0.894 local terms energy: -319.016843 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -98.427 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -890.269237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.269237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.069237 (E_RNA) where: Base-Base interactions energy: -557.791 where: short stacking energy: -274.559 Base-Backbone interact. energy: -0.262 local terms energy: -298.016660 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -79.370 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -775.130660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.130660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.130660 (E_RNA) where: Base-Base interactions energy: -495.099 where: short stacking energy: -222.636 Base-Backbone interact. energy: 0.383 local terms energy: -244.414923 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -61.783 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -760.871581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.871581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.671581 (E_RNA) where: Base-Base interactions energy: -450.728 where: short stacking energy: -233.722 Base-Backbone interact. energy: -0.592 local terms energy: -275.351765 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -77.419 Dist. restrs. and SS energy: -34.200 (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: 212 Temperature: 1.150000 Total energy: -618.223092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.223092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.223092 (E_RNA) where: Base-Base interactions energy: -344.325 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.715 local terms energy: -237.182982 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -618.601019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.601019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.601019 (E_RNA) where: Base-Base interactions energy: -344.268 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.290 local terms energy: -238.043271 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -490.037726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.037726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.837726 (E_RNA) where: Base-Base interactions energy: -259.967 where: short stacking energy: -140.354 Base-Backbone interact. energy: -2.151 local terms energy: -193.720036 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -385.483595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.483595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.083595 (E_RNA) where: Base-Base interactions energy: -185.180 where: short stacking energy: -111.428 Base-Backbone interact. energy: 6.163 local terms energy: -174.065868 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -14.131 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -378.236787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.236787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.236787 (E_RNA) where: Base-Base interactions energy: -186.453 where: short stacking energy: -86.305 Base-Backbone interact. energy: -0.927 local terms energy: -154.857410 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -930.812269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.812269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.812269 (E_RNA) where: Base-Base interactions energy: -580.153 where: short stacking energy: -291.039 Base-Backbone interact. energy: 0.194 local terms energy: -314.853837 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -92.552 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -904.967931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.967931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.967931 (E_RNA) where: Base-Base interactions energy: -565.393 where: short stacking energy: -271.041 Base-Backbone interact. energy: -0.276 local terms energy: -303.299033 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -85.471 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -921.420186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.420186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.420186 (E_RNA) where: Base-Base interactions energy: -621.510 where: short stacking energy: -298.466 Base-Backbone interact. energy: -0.665 local terms energy: -299.245600 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -63.487 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -93.055 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -769.564884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.564884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.564884 (E_RNA) where: Base-Base interactions energy: -459.484 where: short stacking energy: -212.024 Base-Backbone interact. energy: -1.234 local terms energy: -272.846535 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -755.017077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.017077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.017077 (E_RNA) where: Base-Base interactions energy: -470.095 where: short stacking energy: -214.976 Base-Backbone interact. energy: 1.568 local terms energy: -250.490081 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -638.452445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.452445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.452445 (E_RNA) where: Base-Base interactions energy: -373.409 where: short stacking energy: -204.567 Base-Backbone interact. energy: 0.778 local terms energy: -229.821319 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -561.872354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.872354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.872354 (E_RNA) where: Base-Base interactions energy: -322.591 where: short stacking energy: -168.265 Base-Backbone interact. energy: 2.649 local terms energy: -205.930196 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -503.897386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.897386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.697386 (E_RNA) where: Base-Base interactions energy: -264.006 where: short stacking energy: -137.255 Base-Backbone interact. energy: 0.531 local terms energy: -206.221906 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -420.468311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.468311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.468311 (E_RNA) where: Base-Base interactions energy: -193.248 where: short stacking energy: -119.455 Base-Backbone interact. energy: -2.582 local terms energy: -188.638774 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -368.652551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.652551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.452551 (E_RNA) where: Base-Base interactions energy: -167.551 where: short stacking energy: -89.675 Base-Backbone interact. energy: -0.191 local terms energy: -166.710698 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -920.661447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.661447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.661447 (E_RNA) where: Base-Base interactions energy: -586.234 where: short stacking energy: -295.412 Base-Backbone interact. energy: 0.339 local terms energy: -298.766683 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -90.097 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -913.829729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.829729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.829729 (E_RNA) where: Base-Base interactions energy: -572.159 where: short stacking energy: -280.243 Base-Backbone interact. energy: -0.881 local terms energy: -304.789946 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -88.772 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -935.813800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.813800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.813800 (E_RNA) where: Base-Base interactions energy: -629.672 where: short stacking energy: -301.850 Base-Backbone interact. energy: -0.747 local terms energy: -305.394214 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -97.675 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -797.328102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.328102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.328102 (E_RNA) where: Base-Base interactions energy: -485.733 where: short stacking energy: -238.838 Base-Backbone interact. energy: -0.377 local terms energy: -275.218235 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -59.121 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -73.643 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -758.715696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.715696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.515696 (E_RNA) where: Base-Base interactions energy: -468.359 where: short stacking energy: -206.794 Base-Backbone interact. energy: 0.568 local terms energy: -256.724424 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -669.731926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.731926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.731926 (E_RNA) where: Base-Base interactions energy: -417.486 where: short stacking energy: -197.192 Base-Backbone interact. energy: 0.208 local terms energy: -216.453835 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -596.420081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.420081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.420081 (E_RNA) where: Base-Base interactions energy: -319.181 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.789 local terms energy: -240.450241 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -509.462614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.462614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.062614 (E_RNA) where: Base-Base interactions energy: -262.166 where: short stacking energy: -137.820 Base-Backbone interact. energy: 1.548 local terms energy: -216.444074 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -387.464558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.464558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.464558 (E_RNA) where: Base-Base interactions energy: -172.255 where: short stacking energy: -98.247 Base-Backbone interact. energy: -0.772 local terms energy: -178.437056 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -353.985905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.985905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.785905 (E_RNA) where: Base-Base interactions energy: -163.458 where: short stacking energy: -93.856 Base-Backbone interact. energy: -1.031 local terms energy: -155.296977 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -925.462295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.462295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.462295 (E_RNA) where: Base-Base interactions energy: -581.868 where: short stacking energy: -293.551 Base-Backbone interact. energy: -0.127 local terms energy: -307.467291 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -89.359 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -935.623184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.623184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.623184 (E_RNA) where: Base-Base interactions energy: -636.729 where: short stacking energy: -312.979 Base-Backbone interact. energy: -0.405 local terms energy: -298.489401 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -61.872 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -89.901 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -888.622512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.622512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.622512 (E_RNA) where: Base-Base interactions energy: -578.827 where: short stacking energy: -278.124 Base-Backbone interact. energy: -0.257 local terms energy: -273.538383 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -82.887 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -793.179692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.179692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.179692 (E_RNA) where: Base-Base interactions energy: -508.396 where: short stacking energy: -242.449 Base-Backbone interact. energy: -1.011 local terms energy: -247.772450 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -751.198271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.198271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.198271 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -225.504 Base-Backbone interact. energy: -1.107 local terms energy: -268.199779 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -66.159 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -660.318034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.318034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.318034 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -206.682 Base-Backbone interact. energy: -0.824 local terms energy: -234.631103 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -576.178944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.178944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.178944 (E_RNA) where: Base-Base interactions energy: -326.486 where: short stacking energy: -132.194 Base-Backbone interact. energy: -2.169 local terms energy: -211.523872 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -510.839903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.839903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.839903 (E_RNA) where: Base-Base interactions energy: -280.978 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.412 local terms energy: -193.450456 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -394.009662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.009662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.009662 (E_RNA) where: Base-Base interactions energy: -178.515 where: short stacking energy: -96.701 Base-Backbone interact. energy: -1.524 local terms energy: -177.970587 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -372.351771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.351771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.351771 (E_RNA) where: Base-Base interactions energy: -154.673 where: short stacking energy: -89.612 Base-Backbone interact. energy: 0.311 local terms energy: -181.990270 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -940.101624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.101624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.101624 (E_RNA) where: Base-Base interactions energy: -634.369 where: short stacking energy: -314.718 Base-Backbone interact. energy: -0.476 local terms energy: -305.256927 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -92.603 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -910.717221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.717221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.717221 (E_RNA) where: Base-Base interactions energy: -576.537 where: short stacking energy: -286.869 Base-Backbone interact. energy: -0.130 local terms energy: -298.050518 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -92.377 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -890.975694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.975694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.775694 (E_RNA) where: Base-Base interactions energy: -564.196 where: short stacking energy: -278.554 Base-Backbone interact. energy: -1.644 local terms energy: -290.935984 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -82.351 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -797.406180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.406180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.406180 (E_RNA) where: Base-Base interactions energy: -507.759 where: short stacking energy: -247.776 Base-Backbone interact. energy: 0.940 local terms energy: -254.586503 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -712.302428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.302428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.102428 (E_RNA) where: Base-Base interactions energy: -427.142 where: short stacking energy: -198.960 Base-Backbone interact. energy: 1.775 local terms energy: -252.735250 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -654.949992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.949992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.749992 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -190.384 Base-Backbone interact. energy: -0.446 local terms energy: -240.876422 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -552.450191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.450191 (E_RNA) where: Base-Base interactions energy: -306.094 where: short stacking energy: -136.540 Base-Backbone interact. energy: -1.647 local terms energy: -208.709291 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -480.464690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.464690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.464690 (E_RNA) where: Base-Base interactions energy: -235.693 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.978 local terms energy: -207.793101 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -396.706927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.706927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.706927 (E_RNA) where: Base-Base interactions energy: -200.922 where: short stacking energy: -111.495 Base-Backbone interact. energy: -1.866 local terms energy: -157.919204 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -351.021959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.021959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.621959 (E_RNA) where: Base-Base interactions energy: -158.519 where: short stacking energy: -73.779 Base-Backbone interact. energy: 5.847 local terms energy: -165.950208 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -953.024377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.024377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.024377 (E_RNA) where: Base-Base interactions energy: -640.770 where: short stacking energy: -305.964 Base-Backbone interact. energy: -0.419 local terms energy: -311.835211 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -97.842 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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -896.581125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.581125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.581125 (E_RNA) where: Base-Base interactions energy: -570.349 where: short stacking energy: -281.332 Base-Backbone interact. energy: -0.640 local terms energy: -289.592572 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -86.556 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -863.513564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.513564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.513564 (E_RNA) where: Base-Base interactions energy: -546.303 where: short stacking energy: -263.461 Base-Backbone interact. energy: -0.228 local terms energy: -280.982451 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -79.005 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -823.248135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.248135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.248135 (E_RNA) where: Base-Base interactions energy: -511.313 where: short stacking energy: -242.687 Base-Backbone interact. energy: -0.670 local terms energy: -275.264304 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -68.466 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -723.350587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.350587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.350587 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -204.940 Base-Backbone interact. energy: 0.422 local terms energy: -256.759574 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -58.457 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -662.577498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.577498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.577498 (E_RNA) where: Base-Base interactions energy: -394.561 where: short stacking energy: -195.855 Base-Backbone interact. energy: 1.844 local terms energy: -233.860526 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -604.687144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.687144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.687144 (E_RNA) where: Base-Base interactions energy: -341.135 where: short stacking energy: -165.633 Base-Backbone interact. energy: 1.151 local terms energy: -228.702561 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -495.647871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.647871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.647871 (E_RNA) where: Base-Base interactions energy: -262.143 where: short stacking energy: -132.750 Base-Backbone interact. energy: -1.864 local terms energy: -195.640578 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -380.874872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.874872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.874872 (E_RNA) where: Base-Base interactions energy: -187.488 where: short stacking energy: -103.570 Base-Backbone interact. energy: 4.953 local terms energy: -162.339020 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -357.027613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.027613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.227613 (E_RNA) where: Base-Base interactions energy: -159.461 where: short stacking energy: -86.422 Base-Backbone interact. energy: -0.598 local terms energy: -168.168594 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -954.991611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.991611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.991611 (E_RNA) where: Base-Base interactions energy: -638.821 where: short stacking energy: -310.912 Base-Backbone interact. energy: -0.182 local terms energy: -315.988629 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -97.487 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -903.641476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.641476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.641476 (E_RNA) where: Base-Base interactions energy: -573.897 where: short stacking energy: -285.525 Base-Backbone interact. energy: -0.835 local terms energy: -292.910009 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -85.396 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -880.639387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.639387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.639387 (E_RNA) where: Base-Base interactions energy: -550.030 where: short stacking energy: -265.529 Base-Backbone interact. energy: -1.140 local terms energy: -293.468933 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -86.960 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -809.880833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.880833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.480833 (E_RNA) where: Base-Base interactions energy: -512.286 where: short stacking energy: -239.172 Base-Backbone interact. energy: -1.227 local terms energy: -263.967662 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: -32.400 (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: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -742.468557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.468557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.468557 (E_RNA) where: Base-Base interactions energy: -465.416 where: short stacking energy: -204.250 Base-Backbone interact. energy: 0.151 local terms energy: -241.203860 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -614.044267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.044267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044267 (E_RNA) where: Base-Base interactions energy: -380.845 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.713 local terms energy: -196.486406 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -591.910876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.910876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910876 (E_RNA) where: Base-Base interactions energy: -360.199 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.788 local terms energy: -194.923185 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -491.406214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.406214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.406214 (E_RNA) where: Base-Base interactions energy: -257.798 where: short stacking energy: -130.860 Base-Backbone interact. energy: 0.636 local terms energy: -198.244482 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -415.375665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.375665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.375665 (E_RNA) where: Base-Base interactions energy: -168.201 where: short stacking energy: -100.978 Base-Backbone interact. energy: -0.208 local terms energy: -210.965864 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -347.915103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.915103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.115103 (E_RNA) where: Base-Base interactions energy: -168.379 where: short stacking energy: -91.512 Base-Backbone interact. energy: 0.110 local terms energy: -150.845769 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: 2.839 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -950.820337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.820337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.820337 (E_RNA) where: Base-Base interactions energy: -641.212 where: short stacking energy: -313.714 Base-Backbone interact. energy: -0.507 local terms energy: -309.101718 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -95.660 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -898.332917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.332917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.332917 (E_RNA) where: Base-Base interactions energy: -567.886 where: short stacking energy: -284.367 Base-Backbone interact. energy: -0.062 local terms energy: -294.384668 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -85.863 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -877.909042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.909042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.909042 (E_RNA) where: Base-Base interactions energy: -555.156 where: short stacking energy: -266.289 Base-Backbone interact. energy: 1.323 local terms energy: -288.076545 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -74.023 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -808.306506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.306506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.306506 (E_RNA) where: Base-Base interactions energy: -497.856 where: short stacking energy: -247.036 Base-Backbone interact. energy: -0.148 local terms energy: -274.303086 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -77.202 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -736.719695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.719695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.719695 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -206.740 Base-Backbone interact. energy: -0.504 local terms energy: -263.187351 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -650.050877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.050877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.850877 (E_RNA) where: Base-Base interactions energy: -376.793 where: short stacking energy: -195.516 Base-Backbone interact. energy: -1.162 local terms energy: -237.895552 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -598.976690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.976690 (E_RNA) where: Base-Base interactions energy: -347.162 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.859 local terms energy: -214.955742 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -486.392222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.392222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.192222 (E_RNA) where: Base-Base interactions energy: -261.303 where: short stacking energy: -120.768 Base-Backbone interact. energy: -0.500 local terms energy: -190.388953 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -389.990481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.990481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.990481 (E_RNA) where: Base-Base interactions energy: -182.717 where: short stacking energy: -115.050 Base-Backbone interact. energy: 2.669 local terms energy: -173.942448 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -368.549280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.549280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.349280 (E_RNA) where: Base-Base interactions energy: -170.684 where: short stacking energy: -97.116 Base-Backbone interact. energy: 0.124 local terms energy: -163.789252 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -951.232982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.232982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.232982 (E_RNA) where: Base-Base interactions energy: -636.935 where: short stacking energy: -317.939 Base-Backbone interact. energy: -0.106 local terms energy: -314.191447 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -99.161 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -901.871407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.871407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.671407 (E_RNA) where: Base-Base interactions energy: -584.560 where: short stacking energy: -295.497 Base-Backbone interact. energy: -0.155 local terms energy: -282.956232 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -86.746 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -876.624071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.624071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.424071 (E_RNA) where: Base-Base interactions energy: -559.468 where: short stacking energy: -268.700 Base-Backbone interact. energy: -1.889 local terms energy: -281.066627 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -861.352881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.352881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.152881 (E_RNA) where: Base-Base interactions energy: -543.450 where: short stacking energy: -252.273 Base-Backbone interact. energy: -0.316 local terms energy: -283.387345 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -87.259 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -758.614775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.614775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.614775 (E_RNA) where: Base-Base interactions energy: -457.925 where: short stacking energy: -222.609 Base-Backbone interact. energy: -0.736 local terms energy: -263.954016 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -622.528849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.528849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528849 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.372 local terms energy: -227.700207 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -635.496055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.496055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.496055 (E_RNA) where: Base-Base interactions energy: -380.080 where: short stacking energy: -174.479 Base-Backbone interact. energy: -0.106 local terms energy: -219.310325 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -491.032957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.032957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.832957 (E_RNA) where: Base-Base interactions energy: -276.982 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.169 local terms energy: -179.681372 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -384.553463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.553463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.153463 (E_RNA) where: Base-Base interactions energy: -189.043 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.628 local terms energy: -162.482516 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: -32.400 (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: 220 Temperature: 1.350000 Total energy: -373.363836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.363836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.363836 (E_RNA) where: Base-Base interactions energy: -184.767 where: short stacking energy: -97.284 Base-Backbone interact. energy: 1.456 local terms energy: -154.052992 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: -36.000 (S_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: 221 Temperature: 0.900000 Total energy: -955.749222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.749222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.749222 (E_RNA) where: Base-Base interactions energy: -647.963 where: short stacking energy: -322.453 Base-Backbone interact. energy: -0.150 local terms energy: -307.636960 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -96.499 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -902.544165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.544165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.544165 (E_RNA) where: Base-Base interactions energy: -578.755 where: short stacking energy: -286.487 Base-Backbone interact. energy: 1.605 local terms energy: -289.393741 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -65.814 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -87.050 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -875.746529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.746529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.746529 (E_RNA) where: Base-Base interactions energy: -559.927 where: short stacking energy: -257.840 Base-Backbone interact. energy: -0.627 local terms energy: -279.191828 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -826.859549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.859549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.859549 (E_RNA) where: Base-Base interactions energy: -527.126 where: short stacking energy: -253.883 Base-Backbone interact. energy: -0.761 local terms energy: -262.972098 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -73.763 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -710.189460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.189460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.189460 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -211.842 Base-Backbone interact. energy: -0.184 local terms energy: -241.390292 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -653.452536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.452536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.252536 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -191.714 Base-Backbone interact. energy: -0.469 local terms energy: -226.508347 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -604.543605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.543605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543605 (E_RNA) where: Base-Base interactions energy: -353.774 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.470 local terms energy: -214.299244 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -487.978896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.978896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.978896 (E_RNA) where: Base-Base interactions energy: -246.754 where: short stacking energy: -132.728 Base-Backbone interact. energy: 2.226 local terms energy: -207.451094 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -399.496574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.496574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.096574 (E_RNA) where: Base-Base interactions energy: -195.541 where: short stacking energy: -114.293 Base-Backbone interact. energy: 1.975 local terms energy: -173.531032 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: -32.400 (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: 221 Temperature: 1.350000 Total energy: -379.205705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.205705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.005705 (E_RNA) where: Base-Base interactions energy: -181.654 where: short stacking energy: -102.750 Base-Backbone interact. energy: 0.817 local terms energy: -164.168743 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -946.651793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.651793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.651793 (E_RNA) where: Base-Base interactions energy: -640.690 where: short stacking energy: -319.195 Base-Backbone interact. energy: -0.012 local terms energy: -305.949900 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -95.947 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: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -920.284075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.284075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.284075 (E_RNA) where: Base-Base interactions energy: -573.791 where: short stacking energy: -279.391 Base-Backbone interact. energy: 0.045 local terms energy: -310.537960 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -86.907 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -841.921473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.921473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.921473 (E_RNA) where: Base-Base interactions energy: -533.765 where: short stacking energy: -254.750 Base-Backbone interact. energy: -1.050 local terms energy: -271.105782 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -77.632 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -853.366437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.366437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.166437 (E_RNA) where: Base-Base interactions energy: -546.889 where: short stacking energy: -264.871 Base-Backbone interact. energy: -0.228 local terms energy: -272.049856 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -724.547412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.547412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.347412 (E_RNA) where: Base-Base interactions energy: -454.414 where: short stacking energy: -208.444 Base-Backbone interact. energy: 1.902 local terms energy: -237.835530 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -665.122067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.122067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.122067 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -202.065 Base-Backbone interact. energy: -0.445 local terms energy: -223.215488 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -580.512884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.512884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.112884 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -158.858 Base-Backbone interact. energy: -1.237 local terms energy: -219.283664 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -460.997568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.997568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.997568 (E_RNA) where: Base-Base interactions energy: -226.606 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.710 local terms energy: -197.681505 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -402.733856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.733856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.733856 (E_RNA) where: Base-Base interactions energy: -204.114 where: short stacking energy: -122.328 Base-Backbone interact. energy: 1.280 local terms energy: -163.899942 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -383.899183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.899183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.699183 (E_RNA) where: Base-Base interactions energy: -171.364 where: short stacking energy: -98.048 Base-Backbone interact. energy: 1.725 local terms energy: -180.059790 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -954.085526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.085526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.085526 (E_RNA) where: Base-Base interactions energy: -631.787 where: short stacking energy: -308.158 Base-Backbone interact. energy: -0.876 local terms energy: -321.422517 where: bonds (distance) C4'-P energy: -61.775 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -98.505 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -924.320998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.320998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.320998 (E_RNA) where: Base-Base interactions energy: -590.665 where: short stacking energy: -279.106 Base-Backbone interact. energy: -0.270 local terms energy: -297.386064 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -854.114337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.114337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.914337 (E_RNA) where: Base-Base interactions energy: -532.201 where: short stacking energy: -237.723 Base-Backbone interact. energy: -0.458 local terms energy: -287.255565 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -83.149 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -776.001926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.001926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.001926 (E_RNA) where: Base-Base interactions energy: -476.922 where: short stacking energy: -208.096 Base-Backbone interact. energy: -0.572 local terms energy: -262.507518 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -742.113187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.113187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.113187 (E_RNA) where: Base-Base interactions energy: -458.441 where: short stacking energy: -208.306 Base-Backbone interact. energy: 0.290 local terms energy: -247.962535 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -690.095853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.095853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.095853 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -186.171 Base-Backbone interact. energy: 1.088 local terms energy: -229.999183 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -605.056476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.056476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.056476 (E_RNA) where: Base-Base interactions energy: -347.058 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.650 local terms energy: -221.347842 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -466.265829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.265829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.865829 (E_RNA) where: Base-Base interactions energy: -258.726 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.030 local terms energy: -175.109331 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -467.037776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.037776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.037776 (E_RNA) where: Base-Base interactions energy: -246.020 where: short stacking energy: -138.361 Base-Backbone interact. energy: -1.537 local terms energy: -183.481224 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -371.212104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.212104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.212104 (E_RNA) where: Base-Base interactions energy: -185.088 where: short stacking energy: -103.130 Base-Backbone interact. energy: 1.409 local terms energy: -151.533469 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: -36.000 (S_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: 224 Temperature: 0.900000 Total energy: -922.897792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.897792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.897792 (E_RNA) where: Base-Base interactions energy: -585.650 where: short stacking energy: -289.051 Base-Backbone interact. energy: -0.689 local terms energy: -300.559557 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -84.256 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -942.118797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.118797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.118797 (E_RNA) where: Base-Base interactions energy: -625.019 where: short stacking energy: -295.258 Base-Backbone interact. energy: -0.069 local terms energy: -317.030288 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -101.636 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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -809.290182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.290182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.290182 (E_RNA) where: Base-Base interactions energy: -515.892 where: short stacking energy: -247.649 Base-Backbone interact. energy: 0.924 local terms energy: -258.322495 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -843.515204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.515204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.515204 (E_RNA) where: Base-Base interactions energy: -531.373 where: short stacking energy: -252.847 Base-Backbone interact. energy: -1.005 local terms energy: -275.137247 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -64.240 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -78.476 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -776.567943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.567943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.567943 (E_RNA) where: Base-Base interactions energy: -476.816 where: short stacking energy: -199.368 Base-Backbone interact. energy: -2.531 local terms energy: -261.221265 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -682.486543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.486543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.486543 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -192.969 Base-Backbone interact. energy: 0.279 local terms energy: -242.355129 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -601.898532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.498532 (E_RNA) where: Base-Base interactions energy: -347.100 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.809 local terms energy: -221.589693 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -446.840263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.840263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.440263 (E_RNA) where: Base-Base interactions energy: -223.430 where: short stacking energy: -116.059 Base-Backbone interact. energy: -1.246 local terms energy: -189.763828 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -389.736447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.736447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.736447 (E_RNA) where: Base-Base interactions energy: -175.375 where: short stacking energy: -87.471 Base-Backbone interact. energy: -1.472 local terms energy: -176.889648 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -410.807668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.807668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407668 (E_RNA) where: Base-Base interactions energy: -214.380 where: short stacking energy: -115.206 Base-Backbone interact. energy: 0.480 local terms energy: -164.507736 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -923.897253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.897253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.897253 (E_RNA) where: Base-Base interactions energy: -594.657 where: short stacking energy: -288.364 Base-Backbone interact. energy: -0.243 local terms energy: -292.997209 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -61.187 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -83.916 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -940.687371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.687371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.687371 (E_RNA) where: Base-Base interactions energy: -637.544 where: short stacking energy: -315.818 Base-Backbone interact. energy: -0.333 local terms energy: -302.810225 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -97.252 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -868.654659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.654659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.654659 (E_RNA) where: Base-Base interactions energy: -547.870 where: short stacking energy: -265.252 Base-Backbone interact. energy: -0.022 local terms energy: -284.762728 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -79.708 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -855.547215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.547215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.547215 (E_RNA) where: Base-Base interactions energy: -533.448 where: short stacking energy: -258.099 Base-Backbone interact. energy: 0.098 local terms energy: -286.196909 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -82.137 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -752.531703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.531703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.531703 (E_RNA) where: Base-Base interactions energy: -477.983 where: short stacking energy: -226.171 Base-Backbone interact. energy: -0.984 local terms energy: -237.565271 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -57.272 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -604.964082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.964082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764082 (E_RNA) where: Base-Base interactions energy: -336.211 where: short stacking energy: -165.150 Base-Backbone interact. energy: -1.075 local terms energy: -233.477680 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -654.969367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.969367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.769367 (E_RNA) where: Base-Base interactions energy: -395.740 where: short stacking energy: -177.996 Base-Backbone interact. energy: -0.241 local terms energy: -224.788880 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -503.582616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.582616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.582616 (E_RNA) where: Base-Base interactions energy: -274.590 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.589 local terms energy: -192.403670 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -387.749693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.749693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.549693 (E_RNA) where: Base-Base interactions energy: -175.889 where: short stacking energy: -95.479 Base-Backbone interact. energy: -0.845 local terms energy: -176.815806 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -412.508294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.508294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.508294 (E_RNA) where: Base-Base interactions energy: -204.615 where: short stacking energy: -92.680 Base-Backbone interact. energy: -1.495 local terms energy: -170.397975 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: -36.000 (S_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: 226 Temperature: 0.900000 Total energy: -956.897053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.897053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.897053 (E_RNA) where: Base-Base interactions energy: -652.939 where: short stacking energy: -327.137 Base-Backbone interact. energy: -1.676 local terms energy: -302.281750 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -92.169 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: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -897.456328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.456328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.456328 (E_RNA) where: Base-Base interactions energy: -577.392 where: short stacking energy: -273.062 Base-Backbone interact. energy: -0.405 local terms energy: -283.658510 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -82.250 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -856.800931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.800931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.800931 (E_RNA) where: Base-Base interactions energy: -531.306 where: short stacking energy: -260.025 Base-Backbone interact. energy: -0.560 local terms energy: -288.934868 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -832.133966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.133966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.133966 (E_RNA) where: Base-Base interactions energy: -516.031 where: short stacking energy: -254.577 Base-Backbone interact. energy: -0.179 local terms energy: -279.924023 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -75.314 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -774.401901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.401901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.401901 (E_RNA) where: Base-Base interactions energy: -487.328 where: short stacking energy: -211.578 Base-Backbone interact. energy: -0.993 local terms energy: -250.080592 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -625.019438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.019438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019438 (E_RNA) where: Base-Base interactions energy: -367.044 where: short stacking energy: -181.843 Base-Backbone interact. energy: -1.362 local terms energy: -220.613704 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -627.528853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.528853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528853 (E_RNA) where: Base-Base interactions energy: -373.156 where: short stacking energy: -172.826 Base-Backbone interact. energy: 1.850 local terms energy: -220.222452 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -533.056897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.056897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.056897 (E_RNA) where: Base-Base interactions energy: -292.368 where: short stacking energy: -158.635 Base-Backbone interact. energy: -2.496 local terms energy: -202.192840 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -443.307932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.307932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.307932 (E_RNA) where: Base-Base interactions energy: -246.020 where: short stacking energy: -127.712 Base-Backbone interact. energy: 1.012 local terms energy: -162.300257 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -362.384304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.384304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.384304 (E_RNA) where: Base-Base interactions energy: -146.643 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.177 local terms energy: -179.564369 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: -36.000 (S_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: 227 Temperature: 0.900000 Total energy: -947.545798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.545798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.545798 (E_RNA) where: Base-Base interactions energy: -619.250 where: short stacking energy: -299.398 Base-Backbone interact. energy: -0.115 local terms energy: -328.180143 where: bonds (distance) C4'-P energy: -58.746 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -66.664 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -96.241 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: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -895.042572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.042572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.842572 (E_RNA) where: Base-Base interactions energy: -567.611 where: short stacking energy: -273.493 Base-Backbone interact. energy: -0.280 local terms energy: -292.951745 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -86.212 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -883.090367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.090367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.090367 (E_RNA) where: Base-Base interactions energy: -555.633 where: short stacking energy: -270.057 Base-Backbone interact. energy: -0.353 local terms energy: -291.105024 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -84.594 Dist. restrs. and SS energy: -36.000 (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: 227 Temperature: 1.050000 Total energy: -800.780281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.780281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.580281 (E_RNA) where: Base-Base interactions energy: -499.478 where: short stacking energy: -241.373 Base-Backbone interact. energy: -1.075 local terms energy: -266.027356 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -72.344 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -774.564673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.564673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.564673 (E_RNA) where: Base-Base interactions energy: -480.418 where: short stacking energy: -233.663 Base-Backbone interact. energy: -0.425 local terms energy: -257.722032 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -613.509665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.509665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509665 (E_RNA) where: Base-Base interactions energy: -340.515 where: short stacking energy: -165.357 Base-Backbone interact. energy: -1.488 local terms energy: -235.506593 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -618.018509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.018509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018509 (E_RNA) where: Base-Base interactions energy: -367.050 where: short stacking energy: -177.601 Base-Backbone interact. energy: 3.723 local terms energy: -218.691634 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -536.760457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.760457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.760457 (E_RNA) where: Base-Base interactions energy: -320.456 where: short stacking energy: -157.831 Base-Backbone interact. energy: 0.431 local terms energy: -180.735517 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -434.327272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.327272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.327272 (E_RNA) where: Base-Base interactions energy: -231.841 where: short stacking energy: -117.263 Base-Backbone interact. energy: -1.029 local terms energy: -165.456934 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -364.350201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.350201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.750201 (E_RNA) where: Base-Base interactions energy: -174.178 where: short stacking energy: -89.413 Base-Backbone interact. energy: 1.003 local terms energy: -160.574894 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -953.537636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.537636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.537636 (E_RNA) where: Base-Base interactions energy: -633.695 where: short stacking energy: -314.181 Base-Backbone interact. energy: -0.053 local terms energy: -319.790335 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -64.327 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -96.416 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -896.206697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.206697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.206697 (E_RNA) where: Base-Base interactions energy: -563.019 where: short stacking energy: -277.236 Base-Backbone interact. energy: -0.231 local terms energy: -296.956684 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -82.334 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -895.975639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.975639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.975639 (E_RNA) where: Base-Base interactions energy: -554.695 where: short stacking energy: -270.467 Base-Backbone interact. energy: -0.250 local terms energy: -305.030871 where: bonds (distance) C4'-P energy: -61.666 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -83.375 Dist. restrs. and SS energy: -36.000 (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: 228 Temperature: 1.050000 Total energy: -804.401198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.401198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.401198 (E_RNA) where: Base-Base interactions energy: -483.108 where: short stacking energy: -237.832 Base-Backbone interact. energy: -0.418 local terms energy: -284.874975 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -726.632212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.632212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.232212 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -218.038 Base-Backbone interact. energy: -0.488 local terms energy: -269.390021 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -641.747996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.747996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747996 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -200.519 Base-Backbone interact. energy: -0.093 local terms energy: -225.024035 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -679.300676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.300676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.300676 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -193.103 Base-Backbone interact. energy: 1.083 local terms energy: -217.981217 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -489.320584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.320584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.120584 (E_RNA) where: Base-Base interactions energy: -276.598 where: short stacking energy: -150.339 Base-Backbone interact. energy: -1.664 local terms energy: -176.858629 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -438.007372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.007372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.007372 (E_RNA) where: Base-Base interactions energy: -225.800 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.703 local terms energy: -175.503956 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -354.854953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.854953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.454953 (E_RNA) where: Base-Base interactions energy: -160.361 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.641 local terms energy: -161.453295 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -954.530136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.530136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.530136 (E_RNA) where: Base-Base interactions energy: -627.623 where: short stacking energy: -302.220 Base-Backbone interact. energy: -0.340 local terms energy: -326.567954 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -94.199 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -894.108092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.108092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.708092 (E_RNA) where: Base-Base interactions energy: -569.206 where: short stacking energy: -283.286 Base-Backbone interact. energy: -0.415 local terms energy: -292.087179 where: bonds (distance) C4'-P energy: -57.712 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -89.934 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -857.285792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.285792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.085792 (E_RNA) where: Base-Base interactions energy: -541.660 where: short stacking energy: -262.452 Base-Backbone interact. energy: -0.463 local terms energy: -280.962701 where: bonds (distance) C4'-P energy: -57.854 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -78.777 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -803.695401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.695401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.695401 (E_RNA) where: Base-Base interactions energy: -493.340 where: short stacking energy: -231.114 Base-Backbone interact. energy: -0.762 local terms energy: -273.593778 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -68.697 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -723.927709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.927709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.927709 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -214.468 Base-Backbone interact. energy: -1.160 local terms energy: -257.910089 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -703.694927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.694927 (E_RNA) where: Base-Base interactions energy: -418.879 where: short stacking energy: -214.605 Base-Backbone interact. energy: 0.202 local terms energy: -249.017711 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -613.427626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.427626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.427626 (E_RNA) where: Base-Base interactions energy: -352.468 where: short stacking energy: -172.235 Base-Backbone interact. energy: 0.741 local terms energy: -225.700692 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -494.875870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.875870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.875870 (E_RNA) where: Base-Base interactions energy: -273.891 where: short stacking energy: -137.987 Base-Backbone interact. energy: -1.178 local terms energy: -183.806262 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -397.847614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.847614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.247614 (E_RNA) where: Base-Base interactions energy: -185.267 where: short stacking energy: -121.538 Base-Backbone interact. energy: -0.635 local terms energy: -181.345683 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -372.899595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.899595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.899595 (E_RNA) where: Base-Base interactions energy: -171.742 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.659 local terms energy: -164.498097 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: -36.000 (S_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: 230 Temperature: 0.900000 Total energy: -967.200413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.200413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.200413 (E_RNA) where: Base-Base interactions energy: -645.699 where: short stacking energy: -317.507 Base-Backbone interact. energy: -0.019 local terms energy: -321.482351 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -52.059 tors. eta vs tors. theta energy: -96.015 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: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -898.664706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.664706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.464706 (E_RNA) where: Base-Base interactions energy: -569.156 where: short stacking energy: -285.529 Base-Backbone interact. energy: -0.653 local terms energy: -294.655747 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -79.198 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -850.687194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.687194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.687194 (E_RNA) where: Base-Base interactions energy: -520.572 where: short stacking energy: -258.744 Base-Backbone interact. energy: -0.087 local terms energy: -294.028815 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -82.346 Dist. restrs. and SS energy: -36.000 (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: 230 Temperature: 1.050000 Total energy: -814.374747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.374747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.374747 (E_RNA) where: Base-Base interactions energy: -508.807 where: short stacking energy: -245.479 Base-Backbone interact. energy: -1.168 local terms energy: -268.398968 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -77.277 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -722.591683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.591683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.591683 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -211.666 Base-Backbone interact. energy: -0.209 local terms energy: -249.606631 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -60.218 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -718.771382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.771382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.771382 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -214.689 Base-Backbone interact. energy: 0.873 local terms energy: -262.315298 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -617.846730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.846730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846730 (E_RNA) where: Base-Base interactions energy: -364.437 where: short stacking energy: -173.600 Base-Backbone interact. energy: 0.997 local terms energy: -218.406242 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -502.419395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.419395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.419395 (E_RNA) where: Base-Base interactions energy: -262.695 where: short stacking energy: -126.664 Base-Backbone interact. energy: 0.194 local terms energy: -203.918927 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -374.755857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.755857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.755857 (E_RNA) where: Base-Base interactions energy: -178.248 where: short stacking energy: -116.095 Base-Backbone interact. energy: 1.320 local terms energy: -161.827750 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -374.097875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.097875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.897875 (E_RNA) where: Base-Base interactions energy: -173.456 where: short stacking energy: -94.377 Base-Backbone interact. energy: 0.367 local terms energy: -166.808996 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -967.225355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.225355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.225355 (E_RNA) where: Base-Base interactions energy: -644.897 where: short stacking energy: -306.364 Base-Backbone interact. energy: -0.553 local terms energy: -321.775229 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -100.148 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -890.797819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.797819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.797819 (E_RNA) where: Base-Base interactions energy: -574.262 where: short stacking energy: -282.661 Base-Backbone interact. energy: 0.320 local terms energy: -280.855528 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -83.234 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -886.047067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.047067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.047067 (E_RNA) where: Base-Base interactions energy: -569.667 where: short stacking energy: -278.032 Base-Backbone interact. energy: -0.958 local terms energy: -279.421458 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -86.471 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -766.325101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.325101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.325101 (E_RNA) where: Base-Base interactions energy: -473.895 where: short stacking energy: -227.352 Base-Backbone interact. energy: 2.502 local terms energy: -258.932759 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -800.669390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.669390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.669390 (E_RNA) where: Base-Base interactions energy: -517.028 where: short stacking energy: -239.952 Base-Backbone interact. energy: 1.721 local terms energy: -249.362676 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -723.246151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.246151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.246151 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -214.943 Base-Backbone interact. energy: -1.634 local terms energy: -241.771027 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -600.870215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.870215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.670215 (E_RNA) where: Base-Base interactions energy: -352.869 where: short stacking energy: -175.579 Base-Backbone interact. energy: -0.789 local terms energy: -213.012344 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -546.496192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.496192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.496192 (E_RNA) where: Base-Base interactions energy: -288.736 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.748 local terms energy: -221.012215 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -379.017854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.017854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.817854 (E_RNA) where: Base-Base interactions energy: -149.562 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.465 local terms energy: -194.791370 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: -34.200 (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: 231 Temperature: 1.350000 Total energy: -370.358836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.358836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.158836 (E_RNA) where: Base-Base interactions energy: -172.668 where: short stacking energy: -99.471 Base-Backbone interact. energy: -1.126 local terms energy: -162.364256 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -951.420564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.420564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.420564 (E_RNA) where: Base-Base interactions energy: -635.841 where: short stacking energy: -303.669 Base-Backbone interact. energy: -0.063 local terms energy: -315.516206 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -95.351 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -892.847044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.847044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.847044 (E_RNA) where: Base-Base interactions energy: -574.827 where: short stacking energy: -284.448 Base-Backbone interact. energy: -0.525 local terms energy: -281.494379 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -85.805 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -887.611898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.611898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.611898 (E_RNA) where: Base-Base interactions energy: -566.660 where: short stacking energy: -273.335 Base-Backbone interact. energy: 0.316 local terms energy: -285.268133 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -84.702 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -797.120688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.120688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.120688 (E_RNA) where: Base-Base interactions energy: -497.883 where: short stacking energy: -249.626 Base-Backbone interact. energy: -0.798 local terms energy: -262.439845 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -67.904 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -772.072658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.072658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.072658 (E_RNA) where: Base-Base interactions energy: -480.717 where: short stacking energy: -218.002 Base-Backbone interact. energy: -0.633 local terms energy: -254.723033 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -675.621000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.621000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.221000 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -194.712 Base-Backbone interact. energy: -0.416 local terms energy: -238.011380 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: -32.400 (S_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: 232 Temperature: 1.200000 Total energy: -564.345625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.145625 (E_RNA) where: Base-Base interactions energy: -306.841 where: short stacking energy: -167.133 Base-Backbone interact. energy: 2.408 local terms energy: -225.712912 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -580.726498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.726498 (E_RNA) where: Base-Base interactions energy: -345.384 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.831 local terms energy: -198.511697 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -392.427661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.427661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.427661 (E_RNA) where: Base-Base interactions energy: -182.227 where: short stacking energy: -93.676 Base-Backbone interact. energy: -0.968 local terms energy: -173.233059 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -371.495510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.495510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.295510 (E_RNA) where: Base-Base interactions energy: -192.749 where: short stacking energy: -119.058 Base-Backbone interact. energy: -0.840 local terms energy: -143.706571 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -961.938806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.938806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.938806 (E_RNA) where: Base-Base interactions energy: -641.277 where: short stacking energy: -318.341 Base-Backbone interact. energy: -0.121 local terms energy: -320.540801 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -99.598 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -926.161824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.161824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.161824 (E_RNA) where: Base-Base interactions energy: -582.609 where: short stacking energy: -290.672 Base-Backbone interact. energy: -0.100 local terms energy: -307.452968 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -88.408 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -857.319518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.319518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.319518 (E_RNA) where: Base-Base interactions energy: -543.279 where: short stacking energy: -271.592 Base-Backbone interact. energy: -0.034 local terms energy: -278.006847 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -789.902815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.902815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.902815 (E_RNA) where: Base-Base interactions energy: -483.985 where: short stacking energy: -231.508 Base-Backbone interact. energy: -0.644 local terms energy: -269.274302 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -62.115 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -767.650676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.650676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.650676 (E_RNA) where: Base-Base interactions energy: -469.613 where: short stacking energy: -218.595 Base-Backbone interact. energy: -0.396 local terms energy: -261.642479 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -664.478570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.478570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.478570 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -189.139 Base-Backbone interact. energy: -1.638 local terms energy: -213.463319 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -557.997044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.997044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.997044 (E_RNA) where: Base-Base interactions energy: -316.891 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.119 local terms energy: -204.986388 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -560.284333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.284333 (E_RNA) where: Base-Base interactions energy: -335.551 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.486 local terms energy: -188.247471 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -375.167364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.167364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.167364 (E_RNA) where: Base-Base interactions energy: -182.998 where: short stacking energy: -107.350 Base-Backbone interact. energy: 3.846 local terms energy: -160.014877 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -364.386156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.386156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.386156 (E_RNA) where: Base-Base interactions energy: -163.345 where: short stacking energy: -92.564 Base-Backbone interact. energy: -0.058 local terms energy: -164.983529 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: -36.000 (S_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: -961.716888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.716888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.716888 (E_RNA) where: Base-Base interactions energy: -642.616 where: short stacking energy: -313.166 Base-Backbone interact. energy: -0.267 local terms energy: -318.833811 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -96.383 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -912.674503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.674503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.674503 (E_RNA) where: Base-Base interactions energy: -572.160 where: short stacking energy: -268.014 Base-Backbone interact. energy: -0.103 local terms energy: -304.412038 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -65.619 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -82.447 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -854.659116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.659116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.659116 (E_RNA) where: Base-Base interactions energy: -524.700 where: short stacking energy: -253.725 Base-Backbone interact. energy: -0.532 local terms energy: -293.427335 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -767.511562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.511562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.111562 (E_RNA) where: Base-Base interactions energy: -475.528 where: short stacking energy: -229.959 Base-Backbone interact. energy: -0.411 local terms energy: -259.172237 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -64.127 Dist. restrs. and SS energy: -32.400 (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: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -739.615192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.615192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.215192 (E_RNA) where: Base-Base interactions energy: -458.875 where: short stacking energy: -219.466 Base-Backbone interact. energy: 0.828 local terms energy: -249.168214 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -663.277214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.277214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.277214 (E_RNA) where: Base-Base interactions energy: -388.547 where: short stacking energy: -200.913 Base-Backbone interact. energy: 0.628 local terms energy: -239.358102 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -577.534920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534920 (E_RNA) where: Base-Base interactions energy: -335.922 where: short stacking energy: -165.130 Base-Backbone interact. energy: 0.886 local terms energy: -206.499152 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -559.109610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.109610 (E_RNA) where: Base-Base interactions energy: -308.591 where: short stacking energy: -140.204 Base-Backbone interact. energy: -1.317 local terms energy: -213.201992 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -59.927 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -363.644994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.644994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.444994 (E_RNA) where: Base-Base interactions energy: -166.933 where: short stacking energy: -93.631 Base-Backbone interact. energy: -0.600 local terms energy: -161.911367 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -369.722295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.722295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.522295 (E_RNA) where: Base-Base interactions energy: -178.464 where: short stacking energy: -104.523 Base-Backbone interact. energy: 1.077 local terms energy: -158.134664 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -953.473902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.473902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.473902 (E_RNA) where: Base-Base interactions energy: -639.017 where: short stacking energy: -316.405 Base-Backbone interact. energy: -0.131 local terms energy: -314.325339 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -97.526 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -899.472315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.472315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.272315 (E_RNA) where: Base-Base interactions energy: -558.878 where: short stacking energy: -277.668 Base-Backbone interact. energy: -2.185 local terms energy: -304.208753 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -90.708 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -859.020140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.020140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.620140 (E_RNA) where: Base-Base interactions energy: -538.116 where: short stacking energy: -267.988 Base-Backbone interact. energy: -0.271 local terms energy: -288.233888 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -79.043 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -786.888081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.888081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.888081 (E_RNA) where: Base-Base interactions energy: -486.057 where: short stacking energy: -237.852 Base-Backbone interact. energy: -0.208 local terms energy: -264.623701 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -64.428 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -752.510593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.510593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.310593 (E_RNA) where: Base-Base interactions energy: -454.923 where: short stacking energy: -214.181 Base-Backbone interact. energy: -1.278 local terms energy: -262.109231 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -649.272261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.272261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.272261 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -183.802 Base-Backbone interact. energy: -0.809 local terms energy: -227.409418 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -574.074360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.074360 (E_RNA) where: Base-Base interactions energy: -296.475 where: short stacking energy: -153.068 Base-Backbone interact. energy: -1.163 local terms energy: -240.436533 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -572.436346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.436346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.436346 (E_RNA) where: Base-Base interactions energy: -330.447 where: short stacking energy: -155.869 Base-Backbone interact. energy: -1.133 local terms energy: -204.855755 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -391.978063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.978063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.978063 (E_RNA) where: Base-Base interactions energy: -176.636 where: short stacking energy: -102.926 Base-Backbone interact. energy: -1.334 local terms energy: -178.008093 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -371.499811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.499811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.499811 (E_RNA) where: Base-Base interactions energy: -148.257 where: short stacking energy: -79.755 Base-Backbone interact. energy: -0.220 local terms energy: -187.022843 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: -36.000 (S_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: 236 Temperature: 0.900000 Total energy: -911.007813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.007813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.007813 (E_RNA) where: Base-Base interactions energy: -575.287 where: short stacking energy: -272.417 Base-Backbone interact. energy: 0.934 local terms energy: -300.655220 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -87.294 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -949.308096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.308096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.308096 (E_RNA) where: Base-Base interactions energy: -636.936 where: short stacking energy: -309.912 Base-Backbone interact. energy: -1.216 local terms energy: -311.156026 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -99.374 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: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -847.885078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.885078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.885078 (E_RNA) where: Base-Base interactions energy: -538.115 where: short stacking energy: -242.608 Base-Backbone interact. energy: 2.366 local terms energy: -276.135533 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -72.599 Dist. restrs. and SS energy: -36.000 (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: 236 Temperature: 1.050000 Total energy: -779.716239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.716239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.716239 (E_RNA) where: Base-Base interactions energy: -470.931 where: short stacking energy: -226.643 Base-Backbone interact. energy: -0.508 local terms energy: -272.277057 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -741.445284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.445284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.445284 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -221.126 Base-Backbone interact. energy: -0.147 local terms energy: -270.720946 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -647.236501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.236501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.036501 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -191.087 Base-Backbone interact. energy: 1.840 local terms energy: -213.774898 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -618.250800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.250800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250800 (E_RNA) where: Base-Base interactions energy: -361.920 where: short stacking energy: -174.023 Base-Backbone interact. energy: -1.062 local terms energy: -219.268479 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -529.121431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.121431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.121431 (E_RNA) where: Base-Base interactions energy: -297.921 where: short stacking energy: -148.202 Base-Backbone interact. energy: 0.241 local terms energy: -195.441037 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -382.191662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.191662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.191662 (E_RNA) where: Base-Base interactions energy: -180.028 where: short stacking energy: -106.979 Base-Backbone interact. energy: 2.273 local terms energy: -168.437370 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -357.042423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.042423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.042423 (E_RNA) where: Base-Base interactions energy: -138.633 where: short stacking energy: -73.980 Base-Backbone interact. energy: -0.388 local terms energy: -182.021672 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: -36.000 (S_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: 237 Temperature: 0.900000 Total energy: -921.263024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.263024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.263024 (E_RNA) where: Base-Base interactions energy: -584.554 where: short stacking energy: -283.860 Base-Backbone interact. energy: -1.152 local terms energy: -299.557295 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -85.687 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -947.775232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.775232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.775232 (E_RNA) where: Base-Base interactions energy: -647.717 where: short stacking energy: -318.003 Base-Backbone interact. energy: -1.111 local terms energy: -298.947063 where: bonds (distance) C4'-P energy: -57.736 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -97.566 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: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -883.004565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.004565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.004565 (E_RNA) where: Base-Base interactions energy: -549.806 where: short stacking energy: -267.445 Base-Backbone interact. energy: -2.285 local terms energy: -294.914411 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -87.216 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -763.029171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.029171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.829171 (E_RNA) where: Base-Base interactions energy: -452.626 where: short stacking energy: -225.585 Base-Backbone interact. energy: -0.437 local terms energy: -275.766323 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -747.097934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.097934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.097934 (E_RNA) where: Base-Base interactions energy: -458.602 where: short stacking energy: -226.110 Base-Backbone interact. energy: -1.894 local terms energy: -250.601161 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -667.647927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.647927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.447927 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -184.423 Base-Backbone interact. energy: -0.538 local terms energy: -230.009558 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -606.925094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.925094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925094 (E_RNA) where: Base-Base interactions energy: -358.560 where: short stacking energy: -171.268 Base-Backbone interact. energy: 4.074 local terms energy: -216.438347 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -504.479095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.479095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.479095 (E_RNA) where: Base-Base interactions energy: -270.897 where: short stacking energy: -138.067 Base-Backbone interact. energy: -1.324 local terms energy: -196.258391 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -388.410539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.410539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.410539 (E_RNA) where: Base-Base interactions energy: -179.507 where: short stacking energy: -95.976 Base-Backbone interact. energy: -0.251 local terms energy: -172.652342 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -366.299775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.299775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.299775 (E_RNA) where: Base-Base interactions energy: -164.079 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.798 local terms energy: -165.422730 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -59.098 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: -36.000 (S_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: 238 Temperature: 0.900000 Total energy: -952.761262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.761262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.761262 (E_RNA) where: Base-Base interactions energy: -633.919 where: short stacking energy: -303.573 Base-Backbone interact. energy: -0.436 local terms energy: -318.406114 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -65.825 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -93.272 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -906.236104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.236104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.236104 (E_RNA) where: Base-Base interactions energy: -580.078 where: short stacking energy: -282.854 Base-Backbone interact. energy: -1.508 local terms energy: -288.649612 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -82.461 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -892.886097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.886097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.886097 (E_RNA) where: Base-Base interactions energy: -563.570 where: short stacking energy: -280.265 Base-Backbone interact. energy: -0.537 local terms energy: -292.779050 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -85.012 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -747.035417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.035417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.835417 (E_RNA) where: Base-Base interactions energy: -447.407 where: short stacking energy: -215.222 Base-Backbone interact. energy: 0.970 local terms energy: -266.398139 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -741.281751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.281751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.081751 (E_RNA) where: Base-Base interactions energy: -476.970 where: short stacking energy: -214.079 Base-Backbone interact. energy: -1.100 local terms energy: -229.012226 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -658.722283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.722283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.722283 (E_RNA) where: Base-Base interactions energy: -390.123 where: short stacking energy: -201.369 Base-Backbone interact. energy: -0.975 local terms energy: -231.624614 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -530.019212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.019212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819212 (E_RNA) where: Base-Base interactions energy: -284.811 where: short stacking energy: -146.799 Base-Backbone interact. energy: -1.560 local terms energy: -209.448799 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -581.550651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.550651 (E_RNA) where: Base-Base interactions energy: -344.380 where: short stacking energy: -159.213 Base-Backbone interact. energy: 2.968 local terms energy: -204.138428 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -372.537709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.537709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.537709 (E_RNA) where: Base-Base interactions energy: -186.386 where: short stacking energy: -101.454 Base-Backbone interact. energy: -0.947 local terms energy: -149.204886 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -361.613138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.613138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.413138 (E_RNA) where: Base-Base interactions energy: -171.857 where: short stacking energy: -77.245 Base-Backbone interact. energy: 1.163 local terms energy: -156.718721 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -954.983006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.983006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.983006 (E_RNA) where: Base-Base interactions energy: -640.486 where: short stacking energy: -312.818 Base-Backbone interact. energy: -0.782 local terms energy: -313.715293 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -62.807 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -95.593 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -901.874183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.874183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.874183 (E_RNA) where: Base-Base interactions energy: -566.719 where: short stacking energy: -274.531 Base-Backbone interact. energy: -0.587 local terms energy: -298.567374 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -863.121433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.121433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.121433 (E_RNA) where: Base-Base interactions energy: -533.274 where: short stacking energy: -273.060 Base-Backbone interact. energy: -0.239 local terms energy: -293.608630 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -82.793 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -788.652948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.652948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.652948 (E_RNA) where: Base-Base interactions energy: -496.124 where: short stacking energy: -238.399 Base-Backbone interact. energy: 2.821 local terms energy: -259.349949 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -727.062881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.062881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.862881 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -220.267 Base-Backbone interact. energy: 0.301 local terms energy: -245.948218 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -642.404335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.404335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.404335 (E_RNA) where: Base-Base interactions energy: -385.115 where: short stacking energy: -179.481 Base-Backbone interact. energy: -0.773 local terms energy: -220.516205 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -532.287784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.287784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.287784 (E_RNA) where: Base-Base interactions energy: -275.192 where: short stacking energy: -151.225 Base-Backbone interact. energy: 0.789 local terms energy: -221.884256 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -570.367178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.367178 (E_RNA) where: Base-Base interactions energy: -336.688 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.003 local terms energy: -197.676258 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -374.867859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.867859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.867859 (E_RNA) where: Base-Base interactions energy: -173.085 where: short stacking energy: -102.423 Base-Backbone interact. energy: -1.129 local terms energy: -164.653821 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -362.678294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.678294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.278294 (E_RNA) where: Base-Base interactions energy: -178.188 where: short stacking energy: -101.674 Base-Backbone interact. energy: 4.646 local terms energy: -156.737044 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -967.993896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.993896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.993896 (E_RNA) where: Base-Base interactions energy: -638.839 where: short stacking energy: -309.028 Base-Backbone interact. energy: -0.964 local terms energy: -328.191524 where: bonds (distance) C4'-P energy: -61.335 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -63.296 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -96.687 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -909.570789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.570789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.370789 (E_RNA) where: Base-Base interactions energy: -589.546 where: short stacking energy: -284.059 Base-Backbone interact. energy: 1.315 local terms energy: -287.139427 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -78.232 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -868.841913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.841913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.841913 (E_RNA) where: Base-Base interactions energy: -548.991 where: short stacking energy: -268.432 Base-Backbone interact. energy: -0.994 local terms energy: -282.856289 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -86.764 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -776.768572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.768572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.768572 (E_RNA) where: Base-Base interactions energy: -466.836 where: short stacking energy: -226.532 Base-Backbone interact. energy: -0.571 local terms energy: -273.361561 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -69.288 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -787.042351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.042351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.642351 (E_RNA) where: Base-Base interactions energy: -507.253 where: short stacking energy: -222.276 Base-Backbone interact. energy: -0.130 local terms energy: -247.259662 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -674.778352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.778352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.778352 (E_RNA) where: Base-Base interactions energy: -408.488 where: short stacking energy: -210.539 Base-Backbone interact. energy: -0.594 local terms energy: -229.695958 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -585.072123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.072123 (E_RNA) where: Base-Base interactions energy: -324.018 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.354 local terms energy: -224.700604 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -515.351525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.151525 (E_RNA) where: Base-Base interactions energy: -280.113 where: short stacking energy: -140.472 Base-Backbone interact. energy: 0.234 local terms energy: -201.273232 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -360.638326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.638326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.638326 (E_RNA) where: Base-Base interactions energy: -170.579 where: short stacking energy: -99.122 Base-Backbone interact. energy: -0.630 local terms energy: -153.429302 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -390.606319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.606319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.606319 (E_RNA) where: Base-Base interactions energy: -192.167 where: short stacking energy: -133.227 Base-Backbone interact. energy: 1.498 local terms energy: -163.937414 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: -36.000 (S_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: 241 Temperature: 0.900000 Total energy: -961.981266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.981266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.981266 (E_RNA) where: Base-Base interactions energy: -651.875 where: short stacking energy: -325.036 Base-Backbone interact. energy: -0.351 local terms energy: -309.754786 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -98.900 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -904.214910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.214910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.214910 (E_RNA) where: Base-Base interactions energy: -579.203 where: short stacking energy: -272.172 Base-Backbone interact. energy: 4.151 local terms energy: -293.163126 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -858.092307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.092307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.092307 (E_RNA) where: Base-Base interactions energy: -531.909 where: short stacking energy: -259.085 Base-Backbone interact. energy: 0.887 local terms energy: -291.070377 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -79.872 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -764.984309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.984309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.984309 (E_RNA) where: Base-Base interactions energy: -473.084 where: short stacking energy: -237.055 Base-Backbone interact. energy: -0.701 local terms energy: -255.199661 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -763.877209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.877209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.877209 (E_RNA) where: Base-Base interactions energy: -491.588 where: short stacking energy: -225.224 Base-Backbone interact. energy: -1.846 local terms energy: -234.443104 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -69.843 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -664.437714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.437714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.437714 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -186.142 Base-Backbone interact. energy: 0.623 local terms energy: -222.796648 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -561.293997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.293997 (E_RNA) where: Base-Base interactions energy: -313.842 where: short stacking energy: -137.623 Base-Backbone interact. energy: -1.202 local terms energy: -210.250433 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -59.756 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -514.926066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.926066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.926066 (E_RNA) where: Base-Base interactions energy: -284.770 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.800 local terms energy: -193.355714 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -379.592317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.592317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.392317 (E_RNA) where: Base-Base interactions energy: -181.275 where: short stacking energy: -114.656 Base-Backbone interact. energy: -0.437 local terms energy: -163.679884 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -355.620569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.620569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.620569 (E_RNA) where: Base-Base interactions energy: -160.382 where: short stacking energy: -101.857 Base-Backbone interact. energy: 3.256 local terms energy: -162.495293 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: -36.000 (S_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: 242 Temperature: 0.900000 Total energy: -953.185413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.185413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.185413 (E_RNA) where: Base-Base interactions energy: -641.475 where: short stacking energy: -308.995 Base-Backbone interact. energy: -0.311 local terms energy: -311.399769 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -95.848 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -911.625547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.625547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.625547 (E_RNA) where: Base-Base interactions energy: -574.071 where: short stacking energy: -272.074 Base-Backbone interact. energy: -0.031 local terms energy: -301.523160 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -64.335 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -80.143 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -863.166699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.166699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.166699 (E_RNA) where: Base-Base interactions energy: -555.850 where: short stacking energy: -281.979 Base-Backbone interact. energy: -1.751 local terms energy: -269.565710 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -799.150567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.150567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.950567 (E_RNA) where: Base-Base interactions energy: -474.046 where: short stacking energy: -247.333 Base-Backbone interact. energy: -0.946 local terms energy: -289.957778 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -816.693830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.693830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.693830 (E_RNA) where: Base-Base interactions energy: -500.695 where: short stacking energy: -230.651 Base-Backbone interact. energy: 0.121 local terms energy: -280.120158 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -71.565 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -646.746483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.746483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746483 (E_RNA) where: Base-Base interactions energy: -381.784 where: short stacking energy: -183.349 Base-Backbone interact. energy: -0.822 local terms energy: -228.140526 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -587.992438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.992438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.992438 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.508 local terms energy: -212.406534 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -508.485218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.485218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.285218 (E_RNA) where: Base-Base interactions energy: -286.742 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.467 local terms energy: -187.076243 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -388.480083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.480083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.480083 (E_RNA) where: Base-Base interactions energy: -159.727 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.677 local terms energy: -192.076561 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -378.292996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.292996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.292996 (E_RNA) where: Base-Base interactions energy: -170.837 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.732 local terms energy: -170.724188 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: -36.000 (S_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: 243 Temperature: 0.900000 Total energy: -950.297630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.297630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.297630 (E_RNA) where: Base-Base interactions energy: -637.440 where: short stacking energy: -314.434 Base-Backbone interact. energy: 1.489 local terms energy: -314.346588 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -95.481 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -899.857907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.857907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.857907 (E_RNA) where: Base-Base interactions energy: -573.038 where: short stacking energy: -276.436 Base-Backbone interact. energy: -0.762 local terms energy: -290.057755 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -83.875 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -851.420072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.420072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.220072 (E_RNA) where: Base-Base interactions energy: -542.084 where: short stacking energy: -258.923 Base-Backbone interact. energy: -1.237 local terms energy: -273.899084 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -74.188 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -800.353909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.353909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.353909 (E_RNA) where: Base-Base interactions energy: -490.402 where: short stacking energy: -254.192 Base-Backbone interact. energy: -0.492 local terms energy: -273.459996 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -803.710340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.710340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.710340 (E_RNA) where: Base-Base interactions energy: -511.757 where: short stacking energy: -239.928 Base-Backbone interact. energy: -0.281 local terms energy: -255.671821 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -73.987 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -698.847728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.847728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.847728 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -200.057 Base-Backbone interact. energy: -0.666 local terms energy: -236.211118 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -578.890754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.890754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.690754 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -152.679 Base-Backbone interact. energy: 1.529 local terms energy: -210.555517 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -464.774225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.774225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.574225 (E_RNA) where: Base-Base interactions energy: -253.585 where: short stacking energy: -123.403 Base-Backbone interact. energy: -0.588 local terms energy: -176.401062 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -379.909071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.909071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.909071 (E_RNA) where: Base-Base interactions energy: -172.203 where: short stacking energy: -99.456 Base-Backbone interact. energy: 1.164 local terms energy: -172.869960 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -373.606097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.606097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.606097 (E_RNA) where: Base-Base interactions energy: -166.091 where: short stacking energy: -92.203 Base-Backbone interact. energy: 2.540 local terms energy: -174.055206 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: -36.000 (S_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: 244 Temperature: 0.900000 Total energy: -952.858471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.858471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.858471 (E_RNA) where: Base-Base interactions energy: -640.925 where: short stacking energy: -308.610 Base-Backbone interact. energy: -0.076 local terms energy: -311.857541 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -93.526 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -909.122467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.122467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.122467 (E_RNA) where: Base-Base interactions energy: -570.219 where: short stacking energy: -283.712 Base-Backbone interact. energy: -1.418 local terms energy: -301.485579 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -87.212 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -858.780180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.780180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.580180 (E_RNA) where: Base-Base interactions energy: -537.432 where: short stacking energy: -258.089 Base-Backbone interact. energy: -0.234 local terms energy: -286.913730 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -83.264 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -804.391172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.391172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.191172 (E_RNA) where: Base-Base interactions energy: -515.647 where: short stacking energy: -248.496 Base-Backbone interact. energy: 0.825 local terms energy: -255.369691 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -68.755 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -799.722994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.722994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.722994 (E_RNA) where: Base-Base interactions energy: -496.268 where: short stacking energy: -247.305 Base-Backbone interact. energy: -0.652 local terms energy: -266.803273 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -75.438 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -669.223009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.223009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.223009 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -206.101 Base-Backbone interact. energy: -2.018 local terms energy: -229.382792 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -588.747294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.747294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747294 (E_RNA) where: Base-Base interactions energy: -354.579 where: short stacking energy: -163.573 Base-Backbone interact. energy: 0.238 local terms energy: -198.405430 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -498.295521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.295521 (E_RNA) where: Base-Base interactions energy: -271.717 where: short stacking energy: -135.498 Base-Backbone interact. energy: -0.659 local terms energy: -189.918871 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -406.270447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.270447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.270447 (E_RNA) where: Base-Base interactions energy: -188.155 where: short stacking energy: -107.702 Base-Backbone interact. energy: 7.707 local terms energy: -189.822375 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -365.980173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.980173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.980173 (E_RNA) where: Base-Base interactions energy: -151.260 where: short stacking energy: -85.585 Base-Backbone interact. energy: -0.701 local terms energy: -178.018377 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: -36.000 (S_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: 245 Temperature: 0.900000 Total energy: -963.751901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.751901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.751901 (E_RNA) where: Base-Base interactions energy: -640.286 where: short stacking energy: -310.953 Base-Backbone interact. energy: -0.826 local terms energy: -322.639468 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -48.281 tors. eta vs tors. theta energy: -97.871 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -918.955921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.955921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.955921 (E_RNA) where: Base-Base interactions energy: -578.695 where: short stacking energy: -277.362 Base-Backbone interact. energy: -0.318 local terms energy: -303.942660 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -64.638 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -84.614 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -861.529713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.529713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.329713 (E_RNA) where: Base-Base interactions energy: -539.286 where: short stacking energy: -274.565 Base-Backbone interact. energy: -0.478 local terms energy: -287.565444 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -801.881205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.881205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.881205 (E_RNA) where: Base-Base interactions energy: -512.383 where: short stacking energy: -237.358 Base-Backbone interact. energy: -1.197 local terms energy: -252.302049 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -67.979 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -798.945003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.945003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.745003 (E_RNA) where: Base-Base interactions energy: -495.483 where: short stacking energy: -233.802 Base-Backbone interact. energy: -0.753 local terms energy: -268.509131 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -691.018716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.018716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.018716 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -215.893 Base-Backbone interact. energy: -1.181 local terms energy: -226.167772 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -569.642863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.642863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.642863 (E_RNA) where: Base-Base interactions energy: -337.005 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.708 local terms energy: -195.930486 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -480.503085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.503085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.503085 (E_RNA) where: Base-Base interactions energy: -252.898 where: short stacking energy: -118.014 Base-Backbone interact. energy: 0.551 local terms energy: -192.155926 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -372.689566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.689566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.489566 (E_RNA) where: Base-Base interactions energy: -173.855 where: short stacking energy: -93.251 Base-Backbone interact. energy: -2.831 local terms energy: -161.803501 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: -34.200 (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: 245 Temperature: 1.350000 Total energy: -359.534208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.534208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.334208 (E_RNA) where: Base-Base interactions energy: -167.473 where: short stacking energy: -96.100 Base-Backbone interact. energy: -0.487 local terms energy: -157.374282 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -961.023767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.023767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.023767 (E_RNA) where: Base-Base interactions energy: -646.622 where: short stacking energy: -316.839 Base-Backbone interact. energy: -1.062 local terms energy: -313.339477 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -94.981 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -906.107585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.107585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.107585 (E_RNA) where: Base-Base interactions energy: -570.264 where: short stacking energy: -273.540 Base-Backbone interact. energy: 0.888 local terms energy: -300.731925 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -86.574 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -821.546850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.546850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.546850 (E_RNA) where: Base-Base interactions energy: -515.791 where: short stacking energy: -248.470 Base-Backbone interact. energy: -0.166 local terms energy: -269.589372 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -824.542104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.542104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.542104 (E_RNA) where: Base-Base interactions energy: -530.511 where: short stacking energy: -255.867 Base-Backbone interact. energy: -0.714 local terms energy: -257.317056 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -81.030 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -806.959309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.959309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.959309 (E_RNA) where: Base-Base interactions energy: -505.042 where: short stacking energy: -242.517 Base-Backbone interact. energy: -0.499 local terms energy: -265.418910 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -74.003 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -664.054879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.054879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.054879 (E_RNA) where: Base-Base interactions energy: -373.717 where: short stacking energy: -192.361 Base-Backbone interact. energy: -0.350 local terms energy: -253.987901 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -526.719133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.719133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.519133 (E_RNA) where: Base-Base interactions energy: -276.777 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.755 local terms energy: -214.987035 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -572.747058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747058 (E_RNA) where: Base-Base interactions energy: -332.419 where: short stacking energy: -150.871 Base-Backbone interact. energy: 2.075 local terms energy: -206.402576 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -381.657946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.657946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.457946 (E_RNA) where: Base-Base interactions energy: -177.610 where: short stacking energy: -110.662 Base-Backbone interact. energy: 4.161 local terms energy: -174.008757 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -375.460478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.460478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.260478 (E_RNA) where: Base-Base interactions energy: -163.306 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.581 local terms energy: -177.373898 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -952.622800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.622800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.622800 (E_RNA) where: Base-Base interactions energy: -639.754 where: short stacking energy: -311.337 Base-Backbone interact. energy: -2.189 local terms energy: -310.679662 where: bonds (distance) C4'-P energy: -58.887 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -94.456 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -911.880794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.880794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.880794 (E_RNA) where: Base-Base interactions energy: -584.049 where: short stacking energy: -278.089 Base-Backbone interact. energy: -0.139 local terms energy: -291.692437 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -91.431 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -840.300162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.300162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.100162 (E_RNA) where: Base-Base interactions energy: -535.534 where: short stacking energy: -259.066 Base-Backbone interact. energy: -0.013 local terms energy: -270.553602 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -76.869 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -880.300185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.300185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.100185 (E_RNA) where: Base-Base interactions energy: -565.101 where: short stacking energy: -273.229 Base-Backbone interact. energy: -0.391 local terms energy: -280.607845 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -86.795 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -810.308076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.308076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.308076 (E_RNA) where: Base-Base interactions energy: -529.540 where: short stacking energy: -240.433 Base-Backbone interact. energy: -0.668 local terms energy: -244.099773 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -687.081007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.081007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.081007 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -201.062 Base-Backbone interact. energy: -0.975 local terms energy: -234.074952 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -521.222397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.222397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.222397 (E_RNA) where: Base-Base interactions energy: -296.763 where: short stacking energy: -133.223 Base-Backbone interact. energy: -0.550 local terms energy: -187.909826 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -548.287818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.287818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.087818 (E_RNA) where: Base-Base interactions energy: -324.273 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.762 local terms energy: -189.052251 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -367.024881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.024881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.624881 (E_RNA) where: Base-Base interactions energy: -174.536 where: short stacking energy: -113.752 Base-Backbone interact. energy: 0.648 local terms energy: -160.737434 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -375.144017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.144017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.144017 (E_RNA) where: Base-Base interactions energy: -168.062 where: short stacking energy: -88.325 Base-Backbone interact. energy: 1.755 local terms energy: -172.837039 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -947.996356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.996356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.996356 (E_RNA) where: Base-Base interactions energy: -637.018 where: short stacking energy: -310.054 Base-Backbone interact. energy: -0.741 local terms energy: -310.237661 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -90.445 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -894.935096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.935096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.935096 (E_RNA) where: Base-Base interactions energy: -584.588 where: short stacking energy: -278.822 Base-Backbone interact. energy: -1.755 local terms energy: -272.592519 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -80.265 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -850.359733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.359733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.359733 (E_RNA) where: Base-Base interactions energy: -544.924 where: short stacking energy: -260.175 Base-Backbone interact. energy: -0.475 local terms energy: -268.960459 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -75.627 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -808.565932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.565932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.365932 (E_RNA) where: Base-Base interactions energy: -522.921 where: short stacking energy: -235.098 Base-Backbone interact. energy: -0.015 local terms energy: -251.429670 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -806.973137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.973137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.773137 (E_RNA) where: Base-Base interactions energy: -504.647 where: short stacking energy: -236.648 Base-Backbone interact. energy: -0.315 local terms energy: -267.811115 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -75.312 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -683.538648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.538648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.538648 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -215.587 Base-Backbone interact. energy: -0.701 local terms energy: -245.229804 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -582.488178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.488178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488178 (E_RNA) where: Base-Base interactions energy: -342.198 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.006 local terms energy: -204.283922 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -511.860681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.860681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.260681 (E_RNA) where: Base-Base interactions energy: -291.429 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.415 local terms energy: -189.416559 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -358.042741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.042741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.042741 (E_RNA) where: Base-Base interactions energy: -156.220 where: short stacking energy: -71.849 Base-Backbone interact. energy: 3.324 local terms energy: -169.146593 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: 0.944 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -373.380041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.380041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.180041 (E_RNA) where: Base-Base interactions energy: -169.857 where: short stacking energy: -85.383 Base-Backbone interact. energy: 1.347 local terms energy: -170.670315 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -960.245329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.245329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.245329 (E_RNA) where: Base-Base interactions energy: -643.454 where: short stacking energy: -321.451 Base-Backbone interact. energy: -1.785 local terms energy: -315.006368 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -67.627 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -93.733 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -911.746065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.746065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.746065 (E_RNA) where: Base-Base interactions energy: -588.328 where: short stacking energy: -293.146 Base-Backbone interact. energy: -0.229 local terms energy: -287.188852 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -86.450 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -885.504278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.504278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.304278 (E_RNA) where: Base-Base interactions energy: -550.181 where: short stacking energy: -273.534 Base-Backbone interact. energy: 0.125 local terms energy: -301.248549 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -88.541 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -842.912363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.912363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.712363 (E_RNA) where: Base-Base interactions energy: -524.139 where: short stacking energy: -260.156 Base-Backbone interact. energy: 0.162 local terms energy: -284.735485 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -81.319 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -801.360477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.360477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.360477 (E_RNA) where: Base-Base interactions energy: -513.987 where: short stacking energy: -238.102 Base-Backbone interact. energy: -0.507 local terms energy: -250.866660 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -635.212596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.212596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.212596 (E_RNA) where: Base-Base interactions energy: -361.753 where: short stacking energy: -186.218 Base-Backbone interact. energy: -0.868 local terms energy: -236.591201 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -657.797271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.797271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.597271 (E_RNA) where: Base-Base interactions energy: -386.016 where: short stacking energy: -184.019 Base-Backbone interact. energy: -0.361 local terms energy: -237.220488 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -538.658481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.658481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.658481 (E_RNA) where: Base-Base interactions energy: -306.172 where: short stacking energy: -154.505 Base-Backbone interact. energy: -1.083 local terms energy: -195.403595 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -409.515588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.515588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.115588 (E_RNA) where: Base-Base interactions energy: -196.389 where: short stacking energy: -114.627 Base-Backbone interact. energy: -1.394 local terms energy: -179.332139 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -384.216929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.216929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.216929 (E_RNA) where: Base-Base interactions energy: -188.759 where: short stacking energy: -119.425 Base-Backbone interact. energy: 0.439 local terms energy: -159.896936 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -957.751524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.751524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.751524 (E_RNA) where: Base-Base interactions energy: -651.006 where: short stacking energy: -317.573 Base-Backbone interact. energy: -0.504 local terms energy: -306.240988 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -96.672 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -921.025731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.025731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.025731 (E_RNA) where: Base-Base interactions energy: -585.033 where: short stacking energy: -280.557 Base-Backbone interact. energy: -0.133 local terms energy: -299.859538 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -83.448 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -870.544349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.544349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.544349 (E_RNA) where: Base-Base interactions energy: -538.236 where: short stacking energy: -266.113 Base-Backbone interact. energy: 0.333 local terms energy: -296.640571 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -85.651 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -849.962129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.962129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.962129 (E_RNA) where: Base-Base interactions energy: -535.969 where: short stacking energy: -261.668 Base-Backbone interact. energy: -0.439 local terms energy: -277.554499 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -86.135 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -834.107483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.107483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.107483 (E_RNA) where: Base-Base interactions energy: -535.922 where: short stacking energy: -249.534 Base-Backbone interact. energy: -1.635 local terms energy: -260.550088 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -630.817930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.817930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.617930 (E_RNA) where: Base-Base interactions energy: -372.893 where: short stacking energy: -185.533 Base-Backbone interact. energy: -0.866 local terms energy: -222.858962 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -600.837805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637805 (E_RNA) where: Base-Base interactions energy: -339.618 where: short stacking energy: -179.120 Base-Backbone interact. energy: -0.147 local terms energy: -226.873345 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -510.832282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.832282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.832282 (E_RNA) where: Base-Base interactions energy: -298.990 where: short stacking energy: -170.104 Base-Backbone interact. energy: -1.225 local terms energy: -174.617365 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -399.973006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.973006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.373006 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -115.500 Base-Backbone interact. energy: -0.489 local terms energy: -165.780767 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -373.505986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.505986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.505986 (E_RNA) where: Base-Base interactions energy: -185.485 where: short stacking energy: -105.800 Base-Backbone interact. energy: -0.366 local terms energy: -151.655394 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -949.272373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.272373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.272373 (E_RNA) where: Base-Base interactions energy: -629.149 where: short stacking energy: -302.750 Base-Backbone interact. energy: -0.517 local terms energy: -319.606770 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -94.839 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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -887.956789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.956789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.956789 (E_RNA) where: Base-Base interactions energy: -551.347 where: short stacking energy: -267.362 Base-Backbone interact. energy: 0.353 local terms energy: -300.962692 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -89.390 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -903.053586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.053586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.853586 (E_RNA) where: Base-Base interactions energy: -585.653 where: short stacking energy: -280.348 Base-Backbone interact. energy: -0.398 local terms energy: -282.802503 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -84.629 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -872.399221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.399221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.199221 (E_RNA) where: Base-Base interactions energy: -554.055 where: short stacking energy: -269.406 Base-Backbone interact. energy: -0.703 local terms energy: -283.440877 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -82.070 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -767.238442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.238442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.038442 (E_RNA) where: Base-Base interactions energy: -473.285 where: short stacking energy: -240.361 Base-Backbone interact. energy: 0.014 local terms energy: -259.767816 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: -34.200 (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: 251 Temperature: 1.150000 Total energy: -624.916075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.916075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916075 (E_RNA) where: Base-Base interactions energy: -355.418 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.803 local terms energy: -232.694975 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -628.561336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.561336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.361336 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -184.515 Base-Backbone interact. energy: 0.454 local terms energy: -219.085667 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -526.269313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.269313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.069313 (E_RNA) where: Base-Base interactions energy: -288.254 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.180 local terms energy: -203.634471 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -428.782605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.782605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.782605 (E_RNA) where: Base-Base interactions energy: -227.931 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.308 local terms energy: -164.543683 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -391.082396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.082396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.082396 (E_RNA) where: Base-Base interactions energy: -187.202 where: short stacking energy: -85.724 Base-Backbone interact. energy: 0.573 local terms energy: -168.453760 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -958.717155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.717155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.717155 (E_RNA) where: Base-Base interactions energy: -646.175 where: short stacking energy: -309.739 Base-Backbone interact. energy: -1.784 local terms energy: -310.757845 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -93.820 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -879.204064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.204064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.004064 (E_RNA) where: Base-Base interactions energy: -556.094 where: short stacking energy: -268.468 Base-Backbone interact. energy: -2.529 local terms energy: -286.381942 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -78.134 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -885.538880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.538880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.538880 (E_RNA) where: Base-Base interactions energy: -570.493 where: short stacking energy: -282.797 Base-Backbone interact. energy: 0.082 local terms energy: -279.128414 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -86.443 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -877.686057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.686057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.486057 (E_RNA) where: Base-Base interactions energy: -563.328 where: short stacking energy: -262.271 Base-Backbone interact. energy: 0.940 local terms energy: -281.098855 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -46.390 tors. eta vs tors. theta energy: -84.237 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -749.612233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.612233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.612233 (E_RNA) where: Base-Base interactions energy: -468.017 where: short stacking energy: -217.541 Base-Backbone interact. energy: -1.156 local terms energy: -244.439504 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -664.998425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.998425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.998425 (E_RNA) where: Base-Base interactions energy: -393.768 where: short stacking energy: -214.800 Base-Backbone interact. energy: -0.367 local terms energy: -234.863221 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -691.050915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.050915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.850915 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -209.760 Base-Backbone interact. energy: -0.924 local terms energy: -221.865539 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -555.084390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.084390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284390 (E_RNA) where: Base-Base interactions energy: -309.781 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.070 local terms energy: -216.433524 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -388.154411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.154411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.954411 (E_RNA) where: Base-Base interactions energy: -176.110 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.748 local terms energy: -177.096713 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -13.150 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -390.476698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.476698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.476698 (E_RNA) where: Base-Base interactions energy: -179.254 where: short stacking energy: -110.664 Base-Backbone interact. energy: 2.742 local terms energy: -177.964557 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -954.602958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.602958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.602958 (E_RNA) where: Base-Base interactions energy: -642.441 where: short stacking energy: -316.311 Base-Backbone interact. energy: -0.984 local terms energy: -311.177753 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -93.326 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -901.359101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.359101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.359101 (E_RNA) where: Base-Base interactions energy: -555.276 where: short stacking energy: -280.835 Base-Backbone interact. energy: -0.365 local terms energy: -309.718017 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -47.343 tors. eta vs tors. theta energy: -89.923 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -874.193379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.193379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.193379 (E_RNA) where: Base-Base interactions energy: -555.990 where: short stacking energy: -276.322 Base-Backbone interact. energy: -0.576 local terms energy: -281.626859 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -83.648 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -884.958047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.958047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.758047 (E_RNA) where: Base-Base interactions energy: -576.818 where: short stacking energy: -267.406 Base-Backbone interact. energy: -1.503 local terms energy: -272.437305 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -82.811 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -784.824412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.824412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.224412 (E_RNA) where: Base-Base interactions energy: -506.701 where: short stacking energy: -218.366 Base-Backbone interact. energy: -0.735 local terms energy: -246.788379 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: -30.600 (S_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: 253 Temperature: 1.150000 Total energy: -703.481894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.481894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.281894 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -196.777 Base-Backbone interact. energy: -0.605 local terms energy: -243.779412 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -597.734941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.734941 (E_RNA) where: Base-Base interactions energy: -356.734 where: short stacking energy: -180.478 Base-Backbone interact. energy: 0.093 local terms energy: -205.094409 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -523.421787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.421787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.221787 (E_RNA) where: Base-Base interactions energy: -283.904 where: short stacking energy: -128.793 Base-Backbone interact. energy: 2.439 local terms energy: -207.756620 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -374.315674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.315674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.315674 (E_RNA) where: Base-Base interactions energy: -166.950 where: short stacking energy: -88.831 Base-Backbone interact. energy: 2.338 local terms energy: -173.704441 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -4.527 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -402.040949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.040949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.040949 (E_RNA) where: Base-Base interactions energy: -193.148 where: short stacking energy: -113.321 Base-Backbone interact. energy: 6.691 local terms energy: -179.584075 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: -36.000 (S_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: 254 Temperature: 0.900000 Total energy: -957.825343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.825343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.825343 (E_RNA) where: Base-Base interactions energy: -642.819 where: short stacking energy: -322.855 Base-Backbone interact. energy: -1.399 local terms energy: -313.607820 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -97.728 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -912.387234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.387234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.387234 (E_RNA) where: Base-Base interactions energy: -580.161 where: short stacking energy: -294.377 Base-Backbone interact. energy: 1.128 local terms energy: -297.353991 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -84.901 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -907.248933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.248933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.248933 (E_RNA) where: Base-Base interactions energy: -589.271 where: short stacking energy: -275.658 Base-Backbone interact. energy: -0.075 local terms energy: -281.902792 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -85.185 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -823.853620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.853620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.853620 (E_RNA) where: Base-Base interactions energy: -546.590 where: short stacking energy: -259.622 Base-Backbone interact. energy: -0.721 local terms energy: -240.542495 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -751.680676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.680676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.680676 (E_RNA) where: Base-Base interactions energy: -469.922 where: short stacking energy: -230.915 Base-Backbone interact. energy: -0.531 local terms energy: -245.227902 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -711.455963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.455963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.455963 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -204.756 Base-Backbone interact. energy: 1.341 local terms energy: -252.816205 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -582.793138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.593138 (E_RNA) where: Base-Base interactions energy: -339.541 where: short stacking energy: -170.587 Base-Backbone interact. energy: -1.479 local terms energy: -207.573224 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -522.097022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.097022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.897022 (E_RNA) where: Base-Base interactions energy: -291.545 where: short stacking energy: -126.772 Base-Backbone interact. energy: -0.954 local terms energy: -195.397852 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -383.632388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.632388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.632388 (E_RNA) where: Base-Base interactions energy: -183.673 where: short stacking energy: -101.074 Base-Backbone interact. energy: 1.641 local terms energy: -165.599786 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -367.989939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.989939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.989939 (E_RNA) where: Base-Base interactions energy: -175.567 where: short stacking energy: -99.519 Base-Backbone interact. energy: -1.510 local terms energy: -154.913691 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: -36.000 (S_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: 255 Temperature: 0.900000 Total energy: -951.338234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.338234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.338234 (E_RNA) where: Base-Base interactions energy: -621.020 where: short stacking energy: -303.922 Base-Backbone interact. energy: -0.079 local terms energy: -330.239121 where: bonds (distance) C4'-P energy: -64.736 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -47.051 tors. eta vs tors. theta energy: -97.152 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -884.900521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.900521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.900521 (E_RNA) where: Base-Base interactions energy: -566.604 where: short stacking energy: -290.377 Base-Backbone interact. energy: -0.540 local terms energy: -281.756565 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -78.034 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -885.513976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.513976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.513976 (E_RNA) where: Base-Base interactions energy: -549.011 where: short stacking energy: -288.937 Base-Backbone interact. energy: -0.356 local terms energy: -300.147110 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -87.333 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -824.150864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.150864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.150864 (E_RNA) where: Base-Base interactions energy: -519.091 where: short stacking energy: -240.723 Base-Backbone interact. energy: -1.269 local terms energy: -267.790942 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -732.791698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.791698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.791698 (E_RNA) where: Base-Base interactions energy: -471.960 where: short stacking energy: -217.695 Base-Backbone interact. energy: 0.127 local terms energy: -224.959114 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -741.193985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.193985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.793985 (E_RNA) where: Base-Base interactions energy: -453.250 where: short stacking energy: -213.045 Base-Backbone interact. energy: -0.683 local terms energy: -254.861041 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -599.945304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.945304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.945304 (E_RNA) where: Base-Base interactions energy: -317.782 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.442 local terms energy: -245.721264 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -523.392386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.392386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.392386 (E_RNA) where: Base-Base interactions energy: -280.477 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.723 local terms energy: -206.191470 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -379.032453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.032453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.832453 (E_RNA) where: Base-Base interactions energy: -169.913 where: short stacking energy: -98.944 Base-Backbone interact. energy: -1.130 local terms energy: -173.789875 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: -34.200 (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: 255 Temperature: 1.350000 Total energy: -386.481504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.481504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.281504 (E_RNA) where: Base-Base interactions energy: -183.206 where: short stacking energy: -110.065 Base-Backbone interact. energy: 1.914 local terms energy: -170.989116 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -965.611525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.611525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.611525 (E_RNA) where: Base-Base interactions energy: -655.239 where: short stacking energy: -323.232 Base-Backbone interact. energy: 0.701 local terms energy: -311.073306 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -63.171 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -96.101 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -905.158798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.158798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.158798 (E_RNA) where: Base-Base interactions energy: -577.142 where: short stacking energy: -278.507 Base-Backbone interact. energy: -1.057 local terms energy: -290.959425 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -83.265 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -856.850075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.850075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.850075 (E_RNA) where: Base-Base interactions energy: -524.261 where: short stacking energy: -258.944 Base-Backbone interact. energy: -0.169 local terms energy: -296.419866 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -81.722 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -825.591873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.591873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.591873 (E_RNA) where: Base-Base interactions energy: -531.910 where: short stacking energy: -239.952 Base-Backbone interact. energy: -1.118 local terms energy: -256.563663 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -732.241548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.241548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.241548 (E_RNA) where: Base-Base interactions energy: -440.854 where: short stacking energy: -204.340 Base-Backbone interact. energy: 0.673 local terms energy: -256.060530 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -687.260902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.260902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.260902 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -206.703 Base-Backbone interact. energy: -2.715 local terms energy: -235.447752 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -58.955 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -556.641938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.641938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.441938 (E_RNA) where: Base-Base interactions energy: -300.740 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.102 local terms energy: -221.600340 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.579105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.379105 (E_RNA) where: Base-Base interactions energy: -326.285 where: short stacking energy: -150.437 Base-Backbone interact. energy: 2.529 local terms energy: -198.623152 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -366.927467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.927467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.927467 (E_RNA) where: Base-Base interactions energy: -165.041 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.985 local terms energy: -164.901354 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -393.084399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.084399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.084399 (E_RNA) where: Base-Base interactions energy: -199.593 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.549 local terms energy: -156.943011 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: -36.000 (S_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: 257 Temperature: 0.900000 Total energy: -960.210241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.210241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.210241 (E_RNA) where: Base-Base interactions energy: -640.163 where: short stacking energy: -319.428 Base-Backbone interact. energy: -0.468 local terms energy: -319.579194 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -96.064 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -909.076546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.076546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.076546 (E_RNA) where: Base-Base interactions energy: -576.318 where: short stacking energy: -285.925 Base-Backbone interact. energy: -2.170 local terms energy: -294.588964 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -84.816 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -867.524181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.524181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.524181 (E_RNA) where: Base-Base interactions energy: -555.855 where: short stacking energy: -265.705 Base-Backbone interact. energy: -0.122 local terms energy: -275.546874 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -845.047782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.047782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.047782 (E_RNA) where: Base-Base interactions energy: -534.457 where: short stacking energy: -243.795 Base-Backbone interact. energy: -0.500 local terms energy: -274.090720 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -779.158026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.158026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.158026 (E_RNA) where: Base-Base interactions energy: -471.235 where: short stacking energy: -212.971 Base-Backbone interact. energy: 0.065 local terms energy: -271.988373 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -69.397 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -705.315695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.315695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.315695 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -214.474 Base-Backbone interact. energy: 0.306 local terms energy: -226.934541 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -554.269318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.269318 (E_RNA) where: Base-Base interactions energy: -302.245 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.382 local terms energy: -215.642313 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -558.467054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.467054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.267054 (E_RNA) where: Base-Base interactions energy: -315.822 where: short stacking energy: -158.854 Base-Backbone interact. energy: -1.293 local terms energy: -207.152134 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -391.776986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.776986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.776986 (E_RNA) where: Base-Base interactions energy: -178.871 where: short stacking energy: -102.264 Base-Backbone interact. energy: -1.358 local terms energy: -175.548109 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -373.662319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.662319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.662319 (E_RNA) where: Base-Base interactions energy: -182.224 where: short stacking energy: -103.328 Base-Backbone interact. energy: -0.547 local terms energy: -154.891322 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: -36.000 (S_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: 258 Temperature: 0.900000 Total energy: -972.825812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.825812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.825812 (E_RNA) where: Base-Base interactions energy: -652.879 where: short stacking energy: -328.685 Base-Backbone interact. energy: 0.162 local terms energy: -320.108198 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -98.166 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -906.600026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.600026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.600026 (E_RNA) where: Base-Base interactions energy: -570.477 where: short stacking energy: -265.918 Base-Backbone interact. energy: -0.287 local terms energy: -299.836174 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -64.843 flat angles P-C4'-P energy: -49.278 tors. eta vs tors. theta energy: -86.486 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -889.918296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.918296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.918296 (E_RNA) where: Base-Base interactions energy: -571.719 where: short stacking energy: -280.457 Base-Backbone interact. energy: -1.508 local terms energy: -280.691467 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -87.074 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -819.956927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.956927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.956927 (E_RNA) where: Base-Base interactions energy: -520.877 where: short stacking energy: -240.582 Base-Backbone interact. energy: -0.520 local terms energy: -262.559327 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -78.205 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -746.201425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.201425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.201425 (E_RNA) where: Base-Base interactions energy: -462.903 where: short stacking energy: -227.273 Base-Backbone interact. energy: -0.447 local terms energy: -246.852102 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -697.602588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.602588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.602588 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -210.743 Base-Backbone interact. energy: 1.445 local terms energy: -237.429709 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -574.008201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.008201 (E_RNA) where: Base-Base interactions energy: -327.644 where: short stacking energy: -158.499 Base-Backbone interact. energy: 1.251 local terms energy: -211.614361 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -542.943768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.943768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.943768 (E_RNA) where: Base-Base interactions energy: -291.386 where: short stacking energy: -151.740 Base-Backbone interact. energy: 0.179 local terms energy: -215.736496 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -423.436897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.436897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.436897 (E_RNA) where: Base-Base interactions energy: -207.968 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.070 local terms energy: -179.399511 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -362.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.911894 (E_RNA) where: Base-Base interactions energy: -163.579 where: short stacking energy: -99.653 Base-Backbone interact. energy: -0.740 local terms energy: -162.593260 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: -36.000 (S_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: 259 Temperature: 0.900000 Total energy: -962.819133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.819133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.819133 (E_RNA) where: Base-Base interactions energy: -646.075 where: short stacking energy: -322.827 Base-Backbone interact. energy: 1.198 local terms energy: -317.941775 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -99.231 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -902.282715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.282715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.482715 (E_RNA) where: Base-Base interactions energy: -579.302 where: short stacking energy: -279.844 Base-Backbone interact. energy: 1.335 local terms energy: -295.516377 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -898.512033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.512033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.512033 (E_RNA) where: Base-Base interactions energy: -564.683 where: short stacking energy: -287.911 Base-Backbone interact. energy: -0.398 local terms energy: -297.431395 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -88.570 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -825.697781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.697781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.697781 (E_RNA) where: Base-Base interactions energy: -530.663 where: short stacking energy: -244.345 Base-Backbone interact. energy: 0.267 local terms energy: -259.301157 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -76.104 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -759.916568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.916568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.516568 (E_RNA) where: Base-Base interactions energy: -472.192 where: short stacking energy: -218.788 Base-Backbone interact. energy: -0.644 local terms energy: -254.680514 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -751.631286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.631286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.631286 (E_RNA) where: Base-Base interactions energy: -459.200 where: short stacking energy: -223.382 Base-Backbone interact. energy: 2.553 local terms energy: -258.985083 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -602.529572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.329572 (E_RNA) where: Base-Base interactions energy: -344.743 where: short stacking energy: -189.481 Base-Backbone interact. energy: -0.853 local terms energy: -222.733816 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -489.100748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.100748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.100748 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -136.382 Base-Backbone interact. energy: -1.321 local terms energy: -190.176535 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -384.874404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.874404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.874404 (E_RNA) where: Base-Base interactions energy: -170.271 where: short stacking energy: -97.663 Base-Backbone interact. energy: -1.124 local terms energy: -177.480324 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -406.220560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.220560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.020560 (E_RNA) where: Base-Base interactions energy: -195.463 where: short stacking energy: -130.127 Base-Backbone interact. energy: -0.857 local terms energy: -175.700615 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -927.584229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.584229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.584229 (E_RNA) where: Base-Base interactions energy: -587.984 where: short stacking energy: -281.300 Base-Backbone interact. energy: -0.161 local terms energy: -303.439539 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -92.564 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -947.691746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.691746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.691746 (E_RNA) where: Base-Base interactions energy: -645.690 where: short stacking energy: -310.774 Base-Backbone interact. energy: -0.688 local terms energy: -301.313681 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -93.507 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: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -898.548076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.548076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.548076 (E_RNA) where: Base-Base interactions energy: -571.769 where: short stacking energy: -292.595 Base-Backbone interact. energy: -0.155 local terms energy: -290.624482 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -88.471 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -835.196044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.196044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.196044 (E_RNA) where: Base-Base interactions energy: -517.027 where: short stacking energy: -261.663 Base-Backbone interact. energy: -0.130 local terms energy: -282.038600 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -751.562111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.562111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.362111 (E_RNA) where: Base-Base interactions energy: -484.399 where: short stacking energy: -217.437 Base-Backbone interact. energy: -1.115 local terms energy: -231.848132 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -56.952 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -718.972625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.972625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.972625 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -203.585 Base-Backbone interact. energy: -0.294 local terms energy: -245.903353 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -63.228 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -619.034653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.034653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034653 (E_RNA) where: Base-Base interactions energy: -350.885 where: short stacking energy: -180.323 Base-Backbone interact. energy: -1.198 local terms energy: -230.951701 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -514.861043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.861043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.861043 (E_RNA) where: Base-Base interactions energy: -280.313 where: short stacking energy: -136.907 Base-Backbone interact. energy: -1.110 local terms energy: -197.437550 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -410.185270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.185270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.985270 (E_RNA) where: Base-Base interactions energy: -183.299 where: short stacking energy: -110.621 Base-Backbone interact. energy: -1.231 local terms energy: -191.455477 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -368.376264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.376264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.176264 (E_RNA) where: Base-Base interactions energy: -173.955 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.943 local terms energy: -159.278113 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -936.157535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.157535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.957535 (E_RNA) where: Base-Base interactions energy: -579.826 where: short stacking energy: -291.239 Base-Backbone interact. energy: -0.094 local terms energy: -322.037173 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -90.706 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -935.489288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.489288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.489288 (E_RNA) where: Base-Base interactions energy: -637.112 where: short stacking energy: -311.854 Base-Backbone interact. energy: -0.211 local terms energy: -298.166829 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -92.527 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -841.783415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.783415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.783415 (E_RNA) where: Base-Base interactions energy: -535.931 where: short stacking energy: -256.962 Base-Backbone interact. energy: -0.618 local terms energy: -269.234300 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -72.304 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -838.998372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.998372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.998372 (E_RNA) where: Base-Base interactions energy: -509.043 where: short stacking energy: -261.701 Base-Backbone interact. energy: -0.924 local terms energy: -293.031888 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -79.586 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -682.258213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.258213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.258213 (E_RNA) where: Base-Base interactions energy: -407.319 where: short stacking energy: -210.473 Base-Backbone interact. energy: 1.234 local terms energy: -240.173752 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -598.317174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.317174 (E_RNA) where: Base-Base interactions energy: -333.384 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.640 local terms energy: -228.292583 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -658.155826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.155826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.955826 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -175.296 Base-Backbone interact. energy: -0.110 local terms energy: -225.325784 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -539.736265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.736265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.736265 (E_RNA) where: Base-Base interactions energy: -299.232 where: short stacking energy: -160.370 Base-Backbone interact. energy: 0.483 local terms energy: -204.987007 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -391.627164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.627164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.627164 (E_RNA) where: Base-Base interactions energy: -182.504 where: short stacking energy: -114.745 Base-Backbone interact. energy: -1.664 local terms energy: -171.459315 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -377.253249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.253249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.253249 (E_RNA) where: Base-Base interactions energy: -177.246 where: short stacking energy: -98.952 Base-Backbone interact. energy: 0.460 local terms energy: -164.467195 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -921.053783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.053783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.053783 (E_RNA) where: Base-Base interactions energy: -581.580 where: short stacking energy: -296.994 Base-Backbone interact. energy: -0.692 local terms energy: -302.781797 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -95.457 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -946.456832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.456832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.456832 (E_RNA) where: Base-Base interactions energy: -641.088 where: short stacking energy: -312.516 Base-Backbone interact. energy: 1.594 local terms energy: -306.962738 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -96.903 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -860.432370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.432370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.432370 (E_RNA) where: Base-Base interactions energy: -536.906 where: short stacking energy: -268.226 Base-Backbone interact. energy: 1.755 local terms energy: -289.282119 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -57.757 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -78.434 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -796.600348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.600348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.600348 (E_RNA) where: Base-Base interactions energy: -500.098 where: short stacking energy: -250.069 Base-Backbone interact. energy: -0.669 local terms energy: -259.832987 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -71.501 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -692.513373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.513373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.313373 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -197.883 Base-Backbone interact. energy: 1.947 local terms energy: -243.832686 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: -34.200 (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: 262 Temperature: 1.150000 Total energy: -624.846116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.846116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646116 (E_RNA) where: Base-Base interactions energy: -357.811 where: short stacking energy: -199.390 Base-Backbone interact. energy: 5.532 local terms energy: -238.366971 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: -34.200 (S_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: 262 Temperature: 1.200000 Total energy: -667.867219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.867219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.867219 (E_RNA) where: Base-Base interactions energy: -399.403 where: short stacking energy: -187.993 Base-Backbone interact. energy: -0.848 local terms energy: -231.616198 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -498.034906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.034906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.834906 (E_RNA) where: Base-Base interactions energy: -258.800 where: short stacking energy: -132.773 Base-Backbone interact. energy: 1.565 local terms energy: -206.599218 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -375.967684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.967684 (E_RNA) where: Base-Base interactions energy: -174.500 where: short stacking energy: -92.325 Base-Backbone interact. energy: 0.244 local terms energy: -165.712320 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -367.106828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.106828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.106828 (E_RNA) where: Base-Base interactions energy: -155.187 where: short stacking energy: -94.132 Base-Backbone interact. energy: -0.536 local terms energy: -175.383987 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -925.592335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.592335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.592335 (E_RNA) where: Base-Base interactions energy: -580.762 where: short stacking energy: -283.286 Base-Backbone interact. energy: -1.566 local terms energy: -307.264241 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -88.417 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -935.155092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.155092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.155092 (E_RNA) where: Base-Base interactions energy: -633.626 where: short stacking energy: -314.169 Base-Backbone interact. energy: -0.463 local terms energy: -301.065834 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -96.695 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -861.037419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.037419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.037419 (E_RNA) where: Base-Base interactions energy: -542.057 where: short stacking energy: -278.073 Base-Backbone interact. energy: 2.100 local terms energy: -285.081024 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: -36.000 (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: 263 Temperature: 1.050000 Total energy: -719.217264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.217264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.017264 (E_RNA) where: Base-Base interactions energy: -443.843 where: short stacking energy: -196.819 Base-Backbone interact. energy: -0.589 local terms energy: -240.585875 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -757.340098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.340098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.340098 (E_RNA) where: Base-Base interactions energy: -452.908 where: short stacking energy: -208.144 Base-Backbone interact. energy: -0.321 local terms energy: -268.111912 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -710.643489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.643489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.643489 (E_RNA) where: Base-Base interactions energy: -448.334 where: short stacking energy: -227.391 Base-Backbone interact. energy: -0.148 local terms energy: -226.160828 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -607.079044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.079044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079044 (E_RNA) where: Base-Base interactions energy: -361.450 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.334 local terms energy: -209.295424 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -485.408847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.408847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.408847 (E_RNA) where: Base-Base interactions energy: -263.223 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.242 local terms energy: -185.943510 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -387.266410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.266410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.266410 (E_RNA) where: Base-Base interactions energy: -159.823 where: short stacking energy: -84.176 Base-Backbone interact. energy: -1.673 local terms energy: -189.770399 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -372.181024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.181024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.781024 (E_RNA) where: Base-Base interactions energy: -155.820 where: short stacking energy: -90.248 Base-Backbone interact. energy: 2.750 local terms energy: -186.711323 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -926.609455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.609455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.609455 (E_RNA) where: Base-Base interactions energy: -570.272 where: short stacking energy: -293.127 Base-Backbone interact. energy: -0.084 local terms energy: -320.253119 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -92.651 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -941.417898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.417898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.417898 (E_RNA) where: Base-Base interactions energy: -634.877 where: short stacking energy: -302.074 Base-Backbone interact. energy: 0.010 local terms energy: -306.550941 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -66.531 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -95.769 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: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -860.356251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.356251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.156251 (E_RNA) where: Base-Base interactions energy: -533.926 where: short stacking energy: -264.356 Base-Backbone interact. energy: -0.162 local terms energy: -292.068612 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -74.378 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -725.906969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.906969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.906969 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -216.491 Base-Backbone interact. energy: -0.559 local terms energy: -252.451741 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: -36.000 (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: 264 Temperature: 1.100000 Total energy: -737.917772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.917772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.717772 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -206.150 Base-Backbone interact. energy: -1.111 local terms energy: -256.042414 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: -34.200 (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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -745.989516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.989516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.989516 (E_RNA) where: Base-Base interactions energy: -466.081 where: short stacking energy: -227.426 Base-Backbone interact. energy: -0.975 local terms energy: -242.933100 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -605.958628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.958628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958628 (E_RNA) where: Base-Base interactions energy: -347.656 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.558 local terms energy: -221.744742 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -514.342557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.342557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.142557 (E_RNA) where: Base-Base interactions energy: -282.826 where: short stacking energy: -133.999 Base-Backbone interact. energy: -1.014 local terms energy: -196.302691 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -411.030519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.030519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.030519 (E_RNA) where: Base-Base interactions energy: -200.067 where: short stacking energy: -98.352 Base-Backbone interact. energy: 0.605 local terms energy: -175.568258 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -350.552051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.552051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.152051 (E_RNA) where: Base-Base interactions energy: -155.405 where: short stacking energy: -78.525 Base-Backbone interact. energy: -1.421 local terms energy: -161.325602 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -911.364385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.364385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.364385 (E_RNA) where: Base-Base interactions energy: -575.016 where: short stacking energy: -289.513 Base-Backbone interact. energy: -0.132 local terms energy: -300.215950 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -88.744 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -942.851936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.851936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.851936 (E_RNA) where: Base-Base interactions energy: -623.037 where: short stacking energy: -308.966 Base-Backbone interact. energy: -0.636 local terms energy: -319.178490 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -96.764 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: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -851.956657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.956657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.956657 (E_RNA) where: Base-Base interactions energy: -538.847 where: short stacking energy: -260.067 Base-Backbone interact. energy: -0.029 local terms energy: -277.080965 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -80.601 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -776.104164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.104164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.104164 (E_RNA) where: Base-Base interactions energy: -475.955 where: short stacking energy: -221.502 Base-Backbone interact. energy: -0.271 local terms energy: -263.878261 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -701.399291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.399291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.199291 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -210.276 Base-Backbone interact. energy: -0.737 local terms energy: -254.623490 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: -34.200 (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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -761.469397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.469397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.469397 (E_RNA) where: Base-Base interactions energy: -459.898 where: short stacking energy: -242.715 Base-Backbone interact. energy: -1.546 local terms energy: -264.025432 where: bonds (distance) C4'-P energy: -58.987 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -598.463571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.463571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.263571 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.849 local terms energy: -216.326687 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -491.050827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.050827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.850827 (E_RNA) where: Base-Base interactions energy: -260.353 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.174 local terms energy: -196.323403 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -398.290661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.290661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.290661 (E_RNA) where: Base-Base interactions energy: -192.093 where: short stacking energy: -116.980 Base-Backbone interact. energy: 0.322 local terms energy: -170.519679 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -364.899518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.899518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.899518 (E_RNA) where: Base-Base interactions energy: -169.003 where: short stacking energy: -69.669 Base-Backbone interact. energy: 1.467 local terms energy: -161.363869 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: -36.000 (S_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: 266 Temperature: 0.900000 Total energy: -960.305184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.305184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.305184 (E_RNA) where: Base-Base interactions energy: -644.473 where: short stacking energy: -315.283 Base-Backbone interact. energy: -0.580 local terms energy: -315.252295 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -95.604 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -909.367416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.367416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.367416 (E_RNA) where: Base-Base interactions energy: -567.737 where: short stacking energy: -284.277 Base-Backbone interact. energy: -0.662 local terms energy: -304.968596 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -90.124 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -854.595017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.595017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.595017 (E_RNA) where: Base-Base interactions energy: -540.178 where: short stacking energy: -253.369 Base-Backbone interact. energy: -0.776 local terms energy: -277.641174 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -80.825 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -766.814938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.814938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.814938 (E_RNA) where: Base-Base interactions energy: -458.046 where: short stacking energy: -242.023 Base-Backbone interact. energy: -0.047 local terms energy: -272.721715 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -823.366932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.366932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.166932 (E_RNA) where: Base-Base interactions energy: -518.470 where: short stacking energy: -264.097 Base-Backbone interact. energy: 0.330 local terms energy: -271.026695 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -80.265 Dist. restrs. and SS energy: -34.200 (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: 266 Temperature: 1.150000 Total energy: -712.785009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.785009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.785009 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -209.424 Base-Backbone interact. energy: 0.533 local terms energy: -245.915583 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -69.133 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -620.360780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.360780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160780 (E_RNA) where: Base-Base interactions energy: -359.665 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.555 local terms energy: -225.941149 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -493.250465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.250465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.250465 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -122.903 Base-Backbone interact. energy: -1.450 local terms energy: -188.862392 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -390.374622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.374622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.374622 (E_RNA) where: Base-Base interactions energy: -178.384 where: short stacking energy: -104.888 Base-Backbone interact. energy: 2.312 local terms energy: -178.303304 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -405.664186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.664186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.664186 (E_RNA) where: Base-Base interactions energy: -189.859 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.989 local terms energy: -178.817011 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: -36.000 (S_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: 267 Temperature: 0.900000 Total energy: -949.726500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.726500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.726500 (E_RNA) where: Base-Base interactions energy: -636.973 where: short stacking energy: -304.232 Base-Backbone interact. energy: -0.508 local terms energy: -312.245374 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -98.566 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -919.190648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.190648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.190648 (E_RNA) where: Base-Base interactions energy: -580.669 where: short stacking energy: -291.836 Base-Backbone interact. energy: -0.417 local terms energy: -302.105213 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -87.377 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -861.994787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.994787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.994787 (E_RNA) where: Base-Base interactions energy: -539.742 where: short stacking energy: -261.781 Base-Backbone interact. energy: -0.174 local terms energy: -286.079120 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -77.820 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -853.771921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.771921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.771921 (E_RNA) where: Base-Base interactions energy: -538.456 where: short stacking energy: -261.356 Base-Backbone interact. energy: -1.336 local terms energy: -277.979571 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -61.125 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -77.834 Dist. restrs. and SS energy: -36.000 (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: 267 Temperature: 1.100000 Total energy: -771.488420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.488420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.488420 (E_RNA) where: Base-Base interactions energy: -473.341 where: short stacking energy: -232.486 Base-Backbone interact. energy: 0.054 local terms energy: -262.201216 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -718.850483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.850483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.850483 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -211.999 Base-Backbone interact. energy: -0.013 local terms energy: -257.238579 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -624.915602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.915602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715602 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -177.320 Base-Backbone interact. energy: -0.740 local terms energy: -211.172359 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -490.169735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.169735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.769735 (E_RNA) where: Base-Base interactions energy: -276.883 where: short stacking energy: -151.807 Base-Backbone interact. energy: 0.254 local terms energy: -181.140514 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -386.067989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.067989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.067989 (E_RNA) where: Base-Base interactions energy: -174.494 where: short stacking energy: -111.324 Base-Backbone interact. energy: 0.497 local terms energy: -176.070210 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -390.233764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.233764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.233764 (E_RNA) where: Base-Base interactions energy: -181.033 where: short stacking energy: -88.207 Base-Backbone interact. energy: -1.457 local terms energy: -171.743605 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -922.814100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.814100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.814100 (E_RNA) where: Base-Base interactions energy: -583.811 where: short stacking energy: -291.401 Base-Backbone interact. energy: -0.383 local terms energy: -302.620256 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -88.294 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -946.628846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.628846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.628846 (E_RNA) where: Base-Base interactions energy: -641.043 where: short stacking energy: -310.653 Base-Backbone interact. energy: 0.412 local terms energy: -305.998293 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -48.070 tors. eta vs tors. theta energy: -94.755 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -901.156768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.156768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.156768 (E_RNA) where: Base-Base interactions energy: -576.801 where: short stacking energy: -281.545 Base-Backbone interact. energy: -0.927 local terms energy: -287.427907 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -89.586 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -860.992076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.992076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.992076 (E_RNA) where: Base-Base interactions energy: -540.518 where: short stacking energy: -255.136 Base-Backbone interact. energy: 0.199 local terms energy: -284.672886 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -755.594592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.594592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.394592 (E_RNA) where: Base-Base interactions energy: -466.170 where: short stacking energy: -225.043 Base-Backbone interact. energy: 0.379 local terms energy: -255.603157 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -703.774486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.774486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.974486 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -202.249 Base-Backbone interact. energy: -0.143 local terms energy: -256.596180 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -635.932407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.932407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.732407 (E_RNA) where: Base-Base interactions energy: -371.246 where: short stacking energy: -194.819 Base-Backbone interact. energy: 0.955 local terms energy: -231.440990 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -485.754115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.754115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.754115 (E_RNA) where: Base-Base interactions energy: -248.560 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.976 local terms energy: -200.217645 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -373.870399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.870399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.870399 (E_RNA) where: Base-Base interactions energy: -183.846 where: short stacking energy: -96.365 Base-Backbone interact. energy: -0.240 local terms energy: -153.784098 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -355.165041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.165041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.165041 (E_RNA) where: Base-Base interactions energy: -147.027 where: short stacking energy: -81.680 Base-Backbone interact. energy: 0.699 local terms energy: -172.837063 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -927.780409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.780409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.780409 (E_RNA) where: Base-Base interactions energy: -599.467 where: short stacking energy: -297.721 Base-Backbone interact. energy: -0.065 local terms energy: -292.249182 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -88.531 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -954.033204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.033204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.033204 (E_RNA) where: Base-Base interactions energy: -631.693 where: short stacking energy: -320.958 Base-Backbone interact. energy: -0.785 local terms energy: -321.555473 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -44.645 tors. eta vs tors. theta energy: -102.960 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -892.074481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.074481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.074481 (E_RNA) where: Base-Base interactions energy: -576.066 where: short stacking energy: -280.267 Base-Backbone interact. energy: -0.236 local terms energy: -279.771801 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -83.610 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -861.903285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.903285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.903285 (E_RNA) where: Base-Base interactions energy: -550.401 where: short stacking energy: -273.543 Base-Backbone interact. energy: -1.213 local terms energy: -274.289407 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -84.183 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -759.147025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.147025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.147025 (E_RNA) where: Base-Base interactions energy: -468.954 where: short stacking energy: -202.949 Base-Backbone interact. energy: 2.988 local terms energy: -257.180257 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -704.212737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.212737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.212737 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -212.430 Base-Backbone interact. energy: -0.300 local terms energy: -243.973098 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -56.767 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -626.464462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.464462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.264462 (E_RNA) where: Base-Base interactions energy: -358.191 where: short stacking energy: -181.258 Base-Backbone interact. energy: -0.691 local terms energy: -233.383068 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -487.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.624463 (E_RNA) where: Base-Base interactions energy: -252.403 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.214 local terms energy: -201.007888 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -385.641443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.641443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.641443 (E_RNA) where: Base-Base interactions energy: -178.033 where: short stacking energy: -95.595 Base-Backbone interact. energy: -0.726 local terms energy: -170.881763 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -356.295221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.295221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.695221 (E_RNA) where: Base-Base interactions energy: -153.540 where: short stacking energy: -89.681 Base-Backbone interact. energy: 0.814 local terms energy: -172.969350 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -958.581072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.581072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.581072 (E_RNA) where: Base-Base interactions energy: -639.864 where: short stacking energy: -321.190 Base-Backbone interact. energy: -0.095 local terms energy: -318.621840 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -65.118 flat angles C4'-P-C4' energy: -65.475 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -96.947 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -910.347831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.347831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.347831 (E_RNA) where: Base-Base interactions energy: -569.640 where: short stacking energy: -289.033 Base-Backbone interact. energy: 0.099 local terms energy: -304.807095 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -92.853 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -891.646952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.646952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.646952 (E_RNA) where: Base-Base interactions energy: -563.362 where: short stacking energy: -294.707 Base-Backbone interact. energy: -0.623 local terms energy: -291.661609 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -85.441 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -847.923051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.923051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.923051 (E_RNA) where: Base-Base interactions energy: -544.905 where: short stacking energy: -251.793 Base-Backbone interact. energy: -0.323 local terms energy: -266.695899 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -763.591019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.591019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.591019 (E_RNA) where: Base-Base interactions energy: -463.845 where: short stacking energy: -218.044 Base-Backbone interact. energy: 0.853 local terms energy: -264.598981 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -62.357 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -697.970126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.970126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.570126 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -187.643 Base-Backbone interact. energy: -1.367 local terms energy: -231.491573 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -618.874414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.874414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.874414 (E_RNA) where: Base-Base interactions energy: -369.082 where: short stacking energy: -188.815 Base-Backbone interact. energy: -0.996 local terms energy: -212.796878 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -529.032161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.032161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.632161 (E_RNA) where: Base-Base interactions energy: -301.825 where: short stacking energy: -143.778 Base-Backbone interact. energy: 0.763 local terms energy: -195.570580 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -385.799956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.799956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.799956 (E_RNA) where: Base-Base interactions energy: -187.287 where: short stacking energy: -106.545 Base-Backbone interact. energy: -0.107 local terms energy: -162.405875 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -382.013211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.013211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.013211 (E_RNA) where: Base-Base interactions energy: -198.066 where: short stacking energy: -105.806 Base-Backbone interact. energy: 0.048 local terms energy: -147.995527 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: -36.000 (S_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: 271 Temperature: 0.900000 Total energy: -956.295436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.295436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.295436 (E_RNA) where: Base-Base interactions energy: -648.218 where: short stacking energy: -315.554 Base-Backbone interact. energy: -0.454 local terms energy: -307.623398 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -95.680 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -892.973428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.973428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.973428 (E_RNA) where: Base-Base interactions energy: -570.566 where: short stacking energy: -277.983 Base-Backbone interact. energy: -0.302 local terms energy: -286.105323 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -87.470 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -908.433892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.433892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.433892 (E_RNA) where: Base-Base interactions energy: -562.898 where: short stacking energy: -274.646 Base-Backbone interact. energy: -0.743 local terms energy: -308.792623 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -85.552 Dist. restrs. and SS energy: -36.000 (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: 271 Temperature: 1.050000 Total energy: -776.191377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.191377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.191377 (E_RNA) where: Base-Base interactions energy: -469.955 where: short stacking energy: -221.923 Base-Backbone interact. energy: -0.632 local terms energy: -269.604767 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -818.830206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.830206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.630206 (E_RNA) where: Base-Base interactions energy: -513.184 where: short stacking energy: -253.749 Base-Backbone interact. energy: -0.324 local terms energy: -271.122493 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -78.377 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -664.436330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.436330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.436330 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -199.660 Base-Backbone interact. energy: -0.768 local terms energy: -223.781383 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -621.868801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.868801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468801 (E_RNA) where: Base-Base interactions energy: -396.573 where: short stacking energy: -199.635 Base-Backbone interact. energy: 0.745 local terms energy: -193.641555 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -499.528508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.528508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.528508 (E_RNA) where: Base-Base interactions energy: -268.503 where: short stacking energy: -142.505 Base-Backbone interact. energy: -0.889 local terms energy: -194.136561 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -375.535858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.535858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.535858 (E_RNA) where: Base-Base interactions energy: -176.570 where: short stacking energy: -96.354 Base-Backbone interact. energy: -0.582 local terms energy: -162.383637 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -370.899629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.899629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.499629 (E_RNA) where: Base-Base interactions energy: -175.784 where: short stacking energy: -97.731 Base-Backbone interact. energy: 3.215 local terms energy: -165.930230 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -967.400622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.400622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.400622 (E_RNA) where: Base-Base interactions energy: -651.392 where: short stacking energy: -319.300 Base-Backbone interact. energy: -0.364 local terms energy: -315.644671 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -63.164 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -95.286 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -898.517213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.517213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.517213 (E_RNA) where: Base-Base interactions energy: -580.141 where: short stacking energy: -288.072 Base-Backbone interact. energy: -1.634 local terms energy: -280.742184 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -83.031 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -891.055961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.055961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.855961 (E_RNA) where: Base-Base interactions energy: -561.204 where: short stacking energy: -268.124 Base-Backbone interact. energy: -1.158 local terms energy: -294.493632 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -90.081 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -801.517712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.517712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.517712 (E_RNA) where: Base-Base interactions energy: -498.096 where: short stacking energy: -233.937 Base-Backbone interact. energy: 0.386 local terms energy: -267.807204 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -65.028 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -820.914940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.914940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.914940 (E_RNA) where: Base-Base interactions energy: -498.414 where: short stacking energy: -243.461 Base-Backbone interact. energy: -0.219 local terms energy: -286.282471 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -61.543 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -77.874 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -682.281009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.281009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.281009 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -210.736 Base-Backbone interact. energy: 2.635 local terms energy: -222.701792 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -535.785201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.785201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.785201 (E_RNA) where: Base-Base interactions energy: -300.563 where: short stacking energy: -156.074 Base-Backbone interact. energy: -1.018 local terms energy: -198.204227 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -567.000166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.000166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.000166 (E_RNA) where: Base-Base interactions energy: -328.600 where: short stacking energy: -163.761 Base-Backbone interact. energy: 3.694 local terms energy: -206.094103 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -391.258023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.258023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.258023 (E_RNA) where: Base-Base interactions energy: -201.061 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.805 local terms energy: -153.391073 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -364.358844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.358844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.158844 (E_RNA) where: Base-Base interactions energy: -180.626 where: short stacking energy: -119.708 Base-Backbone interact. energy: 0.636 local terms energy: -150.168487 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -955.469576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.469576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.469576 (E_RNA) where: Base-Base interactions energy: -641.770 where: short stacking energy: -320.450 Base-Backbone interact. energy: -0.070 local terms energy: -313.629673 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -92.194 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -903.830325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.830325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.630325 (E_RNA) where: Base-Base interactions energy: -568.311 where: short stacking energy: -285.942 Base-Backbone interact. energy: -0.234 local terms energy: -301.085413 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -900.173680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.173680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.173680 (E_RNA) where: Base-Base interactions energy: -569.377 where: short stacking energy: -292.968 Base-Backbone interact. energy: -0.803 local terms energy: -293.994333 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -90.436 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -787.510928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.510928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.510928 (E_RNA) where: Base-Base interactions energy: -502.267 where: short stacking energy: -232.828 Base-Backbone interact. energy: -1.038 local terms energy: -248.206725 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -761.218477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.218477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.218477 (E_RNA) where: Base-Base interactions energy: -462.697 where: short stacking energy: -226.228 Base-Backbone interact. energy: -1.965 local terms energy: -260.556554 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -660.479462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.479462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.279462 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -185.434 Base-Backbone interact. energy: 0.441 local terms energy: -223.800255 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: -34.200 (S_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: 273 Temperature: 1.200000 Total energy: -518.546903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.546903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.546903 (E_RNA) where: Base-Base interactions energy: -275.039 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.894 local terms energy: -206.613590 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -552.654218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.654218 (E_RNA) where: Base-Base interactions energy: -328.175 where: short stacking energy: -159.547 Base-Backbone interact. energy: 2.344 local terms energy: -190.823490 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -403.344874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.344874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.344874 (E_RNA) where: Base-Base interactions energy: -187.693 where: short stacking energy: -109.544 Base-Backbone interact. energy: -1.863 local terms energy: -177.789441 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -403.496044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.496044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.296044 (E_RNA) where: Base-Base interactions energy: -207.284 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.650 local terms energy: -161.361462 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -966.528800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.528800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.528800 (E_RNA) where: Base-Base interactions energy: -648.368 where: short stacking energy: -323.422 Base-Backbone interact. energy: -1.130 local terms energy: -317.031588 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -98.924 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -905.679770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.679770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.479770 (E_RNA) where: Base-Base interactions energy: -577.866 where: short stacking energy: -288.235 Base-Backbone interact. energy: -0.955 local terms energy: -292.659281 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -83.757 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -889.814021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.814021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.814021 (E_RNA) where: Base-Base interactions energy: -568.145 where: short stacking energy: -283.457 Base-Backbone interact. energy: 0.553 local terms energy: -286.222585 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -93.609 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -808.357690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.357690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.357690 (E_RNA) where: Base-Base interactions energy: -498.697 where: short stacking energy: -238.169 Base-Backbone interact. energy: 1.318 local terms energy: -274.979149 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -735.795738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.795738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.595738 (E_RNA) where: Base-Base interactions energy: -452.010 where: short stacking energy: -209.036 Base-Backbone interact. energy: -0.311 local terms energy: -249.275425 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -58.266 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -659.027763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.027763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.027763 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -184.253 Base-Backbone interact. energy: -0.250 local terms energy: -228.601023 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -609.822252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822252 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -163.706 Base-Backbone interact. energy: -1.327 local terms energy: -231.355505 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -458.987269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.987269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.987269 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -133.245 Base-Backbone interact. energy: -1.522 local terms energy: -185.260554 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -374.964379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.964379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.964379 (E_RNA) where: Base-Base interactions energy: -166.306 where: short stacking energy: -91.165 Base-Backbone interact. energy: -1.811 local terms energy: -170.847289 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -395.634643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.634643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.234643 (E_RNA) where: Base-Base interactions energy: -171.051 where: short stacking energy: -96.201 Base-Backbone interact. energy: -0.907 local terms energy: -191.276239 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -963.241836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.241836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.241836 (E_RNA) where: Base-Base interactions energy: -656.906 where: short stacking energy: -319.914 Base-Backbone interact. energy: 1.537 local terms energy: -307.873118 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -98.068 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -908.266562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.266562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.266562 (E_RNA) where: Base-Base interactions energy: -565.763 where: short stacking energy: -280.852 Base-Backbone interact. energy: -0.427 local terms energy: -306.076281 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -83.339 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -901.023945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.023945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.823945 (E_RNA) where: Base-Base interactions energy: -566.585 where: short stacking energy: -274.081 Base-Backbone interact. energy: -0.253 local terms energy: -299.985632 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -87.853 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -837.243449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.243449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.043449 (E_RNA) where: Base-Base interactions energy: -525.348 where: short stacking energy: -244.118 Base-Backbone interact. energy: -1.886 local terms energy: -275.809163 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -741.523918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.523918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.523918 (E_RNA) where: Base-Base interactions energy: -464.852 where: short stacking energy: -218.792 Base-Backbone interact. energy: -0.605 local terms energy: -240.067086 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -61.105 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -667.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.939488 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -194.772 Base-Backbone interact. energy: -1.190 local terms energy: -221.154118 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -600.461043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.461043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461043 (E_RNA) where: Base-Base interactions energy: -356.160 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.529 local terms energy: -207.772105 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -502.365500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.365500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.165500 (E_RNA) where: Base-Base interactions energy: -292.228 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.718 local terms energy: -175.219351 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -373.313189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.313189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.313189 (E_RNA) where: Base-Base interactions energy: -176.999 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.051 local terms energy: -160.263196 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -385.801237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.801237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.801237 (E_RNA) where: Base-Base interactions energy: -175.057 where: short stacking energy: -109.974 Base-Backbone interact. energy: -2.191 local terms energy: -172.553312 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: -36.000 (S_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: 276 Temperature: 0.900000 Total energy: -982.446810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.446810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.446810 (E_RNA) where: Base-Base interactions energy: -652.104 where: short stacking energy: -328.498 Base-Backbone interact. energy: -0.512 local terms energy: -329.830654 where: bonds (distance) C4'-P energy: -65.513 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -48.886 tors. eta vs tors. theta energy: -101.377 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: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -914.383906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.383906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.383906 (E_RNA) where: Base-Base interactions energy: -570.645 where: short stacking energy: -289.696 Base-Backbone interact. energy: -0.432 local terms energy: -307.306479 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -89.468 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -883.996502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.996502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.796502 (E_RNA) where: Base-Base interactions energy: -549.584 where: short stacking energy: -276.201 Base-Backbone interact. energy: -0.652 local terms energy: -299.561057 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -87.983 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -849.111386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.111386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.111386 (E_RNA) where: Base-Base interactions energy: -531.818 where: short stacking energy: -239.761 Base-Backbone interact. energy: -0.603 local terms energy: -280.689724 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -81.559 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -743.053186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.053186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.853186 (E_RNA) where: Base-Base interactions energy: -451.096 where: short stacking energy: -216.235 Base-Backbone interact. energy: 0.799 local terms energy: -258.556120 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -717.935250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.935250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.735250 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -216.120 Base-Backbone interact. energy: -0.756 local terms energy: -244.538629 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -599.679139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.679139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679139 (E_RNA) where: Base-Base interactions energy: -344.811 where: short stacking energy: -177.547 Base-Backbone interact. energy: -0.935 local terms energy: -217.932645 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -508.624780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.624780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.624780 (E_RNA) where: Base-Base interactions energy: -267.955 where: short stacking energy: -139.759 Base-Backbone interact. energy: 2.423 local terms energy: -207.092103 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -389.781288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.781288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.581288 (E_RNA) where: Base-Base interactions energy: -176.074 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.804 local terms energy: -178.702568 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -368.377114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.377114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.377114 (E_RNA) where: Base-Base interactions energy: -172.979 where: short stacking energy: -104.735 Base-Backbone interact. energy: -0.287 local terms energy: -159.111388 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: -36.000 (S_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: 277 Temperature: 0.900000 Total energy: -964.127915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.127915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.127915 (E_RNA) where: Base-Base interactions energy: -653.360 where: short stacking energy: -317.744 Base-Backbone interact. energy: -0.091 local terms energy: -310.676878 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -65.107 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -102.349 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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -923.780410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.780410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.780410 (E_RNA) where: Base-Base interactions energy: -575.584 where: short stacking energy: -295.189 Base-Backbone interact. energy: -0.831 local terms energy: -311.365433 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -91.941 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -889.488850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.488850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.488850 (E_RNA) where: Base-Base interactions energy: -562.013 where: short stacking energy: -284.673 Base-Backbone interact. energy: -0.853 local terms energy: -290.622601 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -82.306 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -842.155990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.155990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.155990 (E_RNA) where: Base-Base interactions energy: -527.616 where: short stacking energy: -253.530 Base-Backbone interact. energy: -1.239 local terms energy: -277.301460 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -85.452 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -751.604663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.604663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.604663 (E_RNA) where: Base-Base interactions energy: -459.536 where: short stacking energy: -211.392 Base-Backbone interact. energy: 0.854 local terms energy: -256.922509 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -750.967403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.967403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.967403 (E_RNA) where: Base-Base interactions energy: -482.387 where: short stacking energy: -240.110 Base-Backbone interact. energy: -0.197 local terms energy: -232.383568 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -646.108273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.108273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.908273 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -192.322 Base-Backbone interact. energy: -0.734 local terms energy: -210.444136 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -484.019120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.019120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.019120 (E_RNA) where: Base-Base interactions energy: -265.839 where: short stacking energy: -132.980 Base-Backbone interact. energy: 0.071 local terms energy: -182.250484 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -389.798054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.798054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.798054 (E_RNA) where: Base-Base interactions energy: -176.328 where: short stacking energy: -110.315 Base-Backbone interact. energy: 0.677 local terms energy: -178.147254 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -359.102123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.102123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.102123 (E_RNA) where: Base-Base interactions energy: -173.947 where: short stacking energy: -105.393 Base-Backbone interact. energy: -0.595 local terms energy: -148.559799 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -964.584779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.584779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.584779 (E_RNA) where: Base-Base interactions energy: -642.964 where: short stacking energy: -315.720 Base-Backbone interact. energy: 0.287 local terms energy: -321.907877 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -49.768 tors. eta vs tors. theta energy: -98.988 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -905.036547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.036547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.036547 (E_RNA) where: Base-Base interactions energy: -580.515 where: short stacking energy: -279.870 Base-Backbone interact. energy: -1.004 local terms energy: -287.517577 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -83.003 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -878.770783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.770783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.570783 (E_RNA) where: Base-Base interactions energy: -558.239 where: short stacking energy: -270.086 Base-Backbone interact. energy: -0.189 local terms energy: -286.142479 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -829.979238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.979238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.979238 (E_RNA) where: Base-Base interactions energy: -524.901 where: short stacking energy: -250.256 Base-Backbone interact. energy: -0.776 local terms energy: -268.301276 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: -36.000 (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: 278 Temperature: 1.100000 Total energy: -769.722031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.722031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.522031 (E_RNA) where: Base-Base interactions energy: -469.553 where: short stacking energy: -239.280 Base-Backbone interact. energy: 0.010 local terms energy: -265.978147 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: -34.200 (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: 278 Temperature: 1.150000 Total energy: -713.337667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.337667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.137667 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -213.298 Base-Backbone interact. energy: -1.829 local terms energy: -251.806288 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -628.554015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.554015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554015 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.799 local terms energy: -212.743403 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -530.821738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.821738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.821738 (E_RNA) where: Base-Base interactions energy: -307.536 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.625 local terms energy: -186.660537 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -377.694264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.694264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.694264 (E_RNA) where: Base-Base interactions energy: -171.491 where: short stacking energy: -103.472 Base-Backbone interact. energy: -1.454 local terms energy: -168.749011 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -365.150995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.150995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.150995 (E_RNA) where: Base-Base interactions energy: -161.778 where: short stacking energy: -81.956 Base-Backbone interact. energy: 0.827 local terms energy: -168.199670 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -953.913727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.913727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.913727 (E_RNA) where: Base-Base interactions energy: -641.453 where: short stacking energy: -314.814 Base-Backbone interact. energy: -1.005 local terms energy: -311.456139 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -96.360 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -897.988288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.988288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.988288 (E_RNA) where: Base-Base interactions energy: -566.196 where: short stacking energy: -279.449 Base-Backbone interact. energy: -0.018 local terms energy: -295.773823 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -84.536 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -882.195743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.195743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.195743 (E_RNA) where: Base-Base interactions energy: -557.323 where: short stacking energy: -268.200 Base-Backbone interact. energy: -0.838 local terms energy: -288.034746 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -82.824 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -841.735230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.735230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.735230 (E_RNA) where: Base-Base interactions energy: -527.757 where: short stacking energy: -255.152 Base-Backbone interact. energy: -0.242 local terms energy: -277.735632 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -81.363 Dist. restrs. and SS energy: -36.000 (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: 279 Temperature: 1.100000 Total energy: -753.744235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.744235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.344235 (E_RNA) where: Base-Base interactions energy: -473.781 where: short stacking energy: -215.938 Base-Backbone interact. energy: -0.701 local terms energy: -246.861802 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -670.622317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.622317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.622317 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -196.634 Base-Backbone interact. energy: -0.949 local terms energy: -218.201092 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -625.497163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.497163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.497163 (E_RNA) where: Base-Base interactions energy: -370.639 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.636 local terms energy: -218.222027 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -484.234374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.234374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.234374 (E_RNA) where: Base-Base interactions energy: -280.230 where: short stacking energy: -123.706 Base-Backbone interact. energy: -0.242 local terms energy: -167.762022 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -365.500376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.500376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.500376 (E_RNA) where: Base-Base interactions energy: -165.342 where: short stacking energy: -82.320 Base-Backbone interact. energy: 0.361 local terms energy: -164.519933 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -338.066521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.066521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.066521 (E_RNA) where: Base-Base interactions energy: -145.367 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.412 local terms energy: -156.287318 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: -36.000 (S_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: -960.011500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.011500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.011500 (E_RNA) where: Base-Base interactions energy: -634.210 where: short stacking energy: -308.236 Base-Backbone interact. energy: -1.042 local terms energy: -324.759340 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -64.991 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -101.062 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -868.978610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.978610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.978610 (E_RNA) where: Base-Base interactions energy: -564.965 where: short stacking energy: -265.176 Base-Backbone interact. energy: -0.592 local terms energy: -267.421565 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -880.847978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.847978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.847978 (E_RNA) where: Base-Base interactions energy: -554.492 where: short stacking energy: -287.238 Base-Backbone interact. energy: -0.196 local terms energy: -290.160190 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -93.552 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -840.423110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.423110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.423110 (E_RNA) where: Base-Base interactions energy: -519.161 where: short stacking energy: -253.401 Base-Backbone interact. energy: -0.878 local terms energy: -284.384668 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: -36.000 (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: 280 Temperature: 1.100000 Total energy: -724.648944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.648944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.648944 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -224.443 Base-Backbone interact. energy: -0.392 local terms energy: -246.224565 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -643.379358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.379358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.379358 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -174.142 Base-Backbone interact. energy: 1.386 local terms energy: -223.375938 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -613.345100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.345100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345100 (E_RNA) where: Base-Base interactions energy: -355.837 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.564 local terms energy: -220.943842 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -486.922405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.922405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.922405 (E_RNA) where: Base-Base interactions energy: -261.460 where: short stacking energy: -131.837 Base-Backbone interact. energy: 0.934 local terms energy: -190.396310 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -364.396902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.396902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.196902 (E_RNA) where: Base-Base interactions energy: -161.364 where: short stacking energy: -107.686 Base-Backbone interact. energy: 1.306 local terms energy: -170.138935 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: -34.200 (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: 280 Temperature: 1.350000 Total energy: -324.983627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.983627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.783627 (E_RNA) where: Base-Base interactions energy: -155.011 where: short stacking energy: -85.979 Base-Backbone interact. energy: 1.281 local terms energy: -137.054244 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: 3.590 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -962.184149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.184149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.184149 (E_RNA) where: Base-Base interactions energy: -632.652 where: short stacking energy: -305.489 Base-Backbone interact. energy: 1.277 local terms energy: -330.809608 where: bonds (distance) C4'-P energy: -59.366 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -51.238 tors. eta vs tors. theta energy: -98.950 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -903.858037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.858037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.858037 (E_RNA) where: Base-Base interactions energy: -579.861 where: short stacking energy: -276.758 Base-Backbone interact. energy: -0.126 local terms energy: -287.871070 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -85.663 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -859.900900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.900900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.900900 (E_RNA) where: Base-Base interactions energy: -557.284 where: short stacking energy: -246.984 Base-Backbone interact. energy: -0.022 local terms energy: -266.595240 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -755.102832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.102832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.902832 (E_RNA) where: Base-Base interactions energy: -469.836 where: short stacking energy: -211.736 Base-Backbone interact. energy: 0.233 local terms energy: -251.299797 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -813.341500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.341500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.341500 (E_RNA) where: Base-Base interactions energy: -506.809 where: short stacking energy: -238.527 Base-Backbone interact. energy: -0.538 local terms energy: -269.993758 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -79.656 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -626.771867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.771867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771867 (E_RNA) where: Base-Base interactions energy: -363.143 where: short stacking energy: -177.744 Base-Backbone interact. energy: -0.072 local terms energy: -227.557017 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -584.757589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.757589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.757589 (E_RNA) where: Base-Base interactions energy: -345.389 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.917 local terms energy: -202.451906 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -513.977037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.977037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.577037 (E_RNA) where: Base-Base interactions energy: -278.023 where: short stacking energy: -135.251 Base-Backbone interact. energy: 0.580 local terms energy: -204.134130 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -388.635774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.635774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.435774 (E_RNA) where: Base-Base interactions energy: -190.763 where: short stacking energy: -108.259 Base-Backbone interact. energy: 1.749 local terms energy: -165.421833 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: -34.200 (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: 281 Temperature: 1.350000 Total energy: -314.712199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.712199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.912199 (E_RNA) where: Base-Base interactions energy: -124.182 where: short stacking energy: -74.223 Base-Backbone interact. energy: 1.700 local terms energy: -163.431136 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: 5.187 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -969.207216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.207216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.207216 (E_RNA) where: Base-Base interactions energy: -647.670 where: short stacking energy: -319.543 Base-Backbone interact. energy: -0.461 local terms energy: -321.076464 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -100.202 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -898.993542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.993542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.993542 (E_RNA) where: Base-Base interactions energy: -572.682 where: short stacking energy: -280.703 Base-Backbone interact. energy: 0.349 local terms energy: -290.660897 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -89.956 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -868.224596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.224596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.224596 (E_RNA) where: Base-Base interactions energy: -548.205 where: short stacking energy: -255.916 Base-Backbone interact. energy: 0.220 local terms energy: -284.239490 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -77.004 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -782.216034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.216034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.216034 (E_RNA) where: Base-Base interactions energy: -478.474 where: short stacking energy: -219.732 Base-Backbone interact. energy: -1.293 local terms energy: -266.449220 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -819.031262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.031262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.031262 (E_RNA) where: Base-Base interactions energy: -510.354 where: short stacking energy: -248.327 Base-Backbone interact. energy: -1.132 local terms energy: -271.545098 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -81.439 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -588.300943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.300943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.300943 (E_RNA) where: Base-Base interactions energy: -345.160 where: short stacking energy: -160.014 Base-Backbone interact. energy: -1.471 local terms energy: -205.670846 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -570.169870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.169870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969870 (E_RNA) where: Base-Base interactions energy: -336.545 where: short stacking energy: -134.374 Base-Backbone interact. energy: -1.034 local terms energy: -198.391389 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -527.780116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.780116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.780116 (E_RNA) where: Base-Base interactions energy: -290.996 where: short stacking energy: -160.284 Base-Backbone interact. energy: -1.256 local terms energy: -199.528121 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -371.900922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.900922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.900922 (E_RNA) where: Base-Base interactions energy: -184.904 where: short stacking energy: -101.549 Base-Backbone interact. energy: 0.473 local terms energy: -151.469154 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -309.535304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.535304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.535304 (E_RNA) where: Base-Base interactions energy: -128.696 where: short stacking energy: -65.717 Base-Backbone interact. energy: -2.876 local terms energy: -141.963147 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: 4.502 Dist. restrs. and SS energy: -36.000 (S_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: -964.179203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.179203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.179203 (E_RNA) where: Base-Base interactions energy: -644.703 where: short stacking energy: -310.947 Base-Backbone interact. energy: -0.036 local terms energy: -319.440484 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -48.484 tors. eta vs tors. theta energy: -96.341 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: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -881.724519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.724519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.724519 (E_RNA) where: Base-Base interactions energy: -575.689 where: short stacking energy: -275.947 Base-Backbone interact. energy: -0.157 local terms energy: -269.878837 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -79.584 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -900.940177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.940177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.940177 (E_RNA) where: Base-Base interactions energy: -573.536 where: short stacking energy: -285.601 Base-Backbone interact. energy: -0.722 local terms energy: -290.681730 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -62.563 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -88.856 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -850.902777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.902777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.902777 (E_RNA) where: Base-Base interactions energy: -526.267 where: short stacking energy: -265.798 Base-Backbone interact. energy: -0.031 local terms energy: -288.604815 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -81.486 Dist. restrs. and SS energy: -36.000 (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: 283 Temperature: 1.100000 Total energy: -760.700759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.700759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.700759 (E_RNA) where: Base-Base interactions energy: -456.633 where: short stacking energy: -228.205 Base-Backbone interact. energy: -0.513 local terms energy: -267.554999 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -69.514 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -609.128881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.128881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128881 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -151.795 Base-Backbone interact. energy: -1.767 local terms energy: -227.596759 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -589.919356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.919356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719356 (E_RNA) where: Base-Base interactions energy: -358.926 where: short stacking energy: -168.888 Base-Backbone interact. energy: 1.325 local terms energy: -198.118616 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -527.220941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.220941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.220941 (E_RNA) where: Base-Base interactions energy: -278.150 where: short stacking energy: -138.175 Base-Backbone interact. energy: -1.139 local terms energy: -211.931664 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -380.665995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.665995 (E_RNA) where: Base-Base interactions energy: -163.965 where: short stacking energy: -91.352 Base-Backbone interact. energy: -1.741 local terms energy: -178.960238 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -345.668036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.668036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.668036 (E_RNA) where: Base-Base interactions energy: -142.252 where: short stacking energy: -81.620 Base-Backbone interact. energy: 0.522 local terms energy: -167.937788 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: -36.000 (S_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: 284 Temperature: 0.900000 Total energy: -954.297472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.297472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.297472 (E_RNA) where: Base-Base interactions energy: -633.830 where: short stacking energy: -309.229 Base-Backbone interact. energy: -0.052 local terms energy: -320.415286 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -98.730 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: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -912.539685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.539685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.539685 (E_RNA) where: Base-Base interactions energy: -573.905 where: short stacking energy: -261.499 Base-Backbone interact. energy: -0.378 local terms energy: -302.257322 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -69.114 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -864.813349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.813349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.613349 (E_RNA) where: Base-Base interactions energy: -555.588 where: short stacking energy: -262.133 Base-Backbone interact. energy: -0.158 local terms energy: -274.867544 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -842.778804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.778804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.778804 (E_RNA) where: Base-Base interactions energy: -533.968 where: short stacking energy: -243.081 Base-Backbone interact. energy: 1.834 local terms energy: -274.645085 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -76.560 Dist. restrs. and SS energy: -36.000 (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: 284 Temperature: 1.100000 Total energy: -740.471363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.471363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.471363 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -221.209 Base-Backbone interact. energy: 1.168 local terms energy: -260.305663 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -587.764521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.764521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.764521 (E_RNA) where: Base-Base interactions energy: -337.101 where: short stacking energy: -165.710 Base-Backbone interact. energy: 0.839 local terms energy: -215.502143 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -618.607430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.607430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407430 (E_RNA) where: Base-Base interactions energy: -384.678 where: short stacking energy: -180.925 Base-Backbone interact. energy: -1.407 local terms energy: -198.321910 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -534.229479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.229479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.229479 (E_RNA) where: Base-Base interactions energy: -293.249 where: short stacking energy: -137.550 Base-Backbone interact. energy: -0.760 local terms energy: -204.220279 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -379.866283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.866283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.866283 (E_RNA) where: Base-Base interactions energy: -172.454 where: short stacking energy: -105.215 Base-Backbone interact. energy: -2.163 local terms energy: -169.248871 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -337.504980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.504980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.504980 (E_RNA) where: Base-Base interactions energy: -163.360 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.044 local terms energy: -138.101809 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: 3.217 Dist. restrs. and SS energy: -36.000 (S_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: 285 Temperature: 0.900000 Total energy: -966.221488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.221488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.221488 (E_RNA) where: Base-Base interactions energy: -653.160 where: short stacking energy: -321.762 Base-Backbone interact. energy: -0.080 local terms energy: -312.981524 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -101.240 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -915.645457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.645457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.645457 (E_RNA) where: Base-Base interactions energy: -577.362 where: short stacking energy: -284.607 Base-Backbone interact. energy: 0.746 local terms energy: -303.028813 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -88.754 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -874.453763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.453763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.453763 (E_RNA) where: Base-Base interactions energy: -538.529 where: short stacking energy: -279.142 Base-Backbone interact. energy: -1.272 local terms energy: -298.652758 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -88.176 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -754.181730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.181730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.981730 (E_RNA) where: Base-Base interactions energy: -468.854 where: short stacking energy: -221.656 Base-Backbone interact. energy: -0.347 local terms energy: -250.780804 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -57.971 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -794.842009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.842009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.842009 (E_RNA) where: Base-Base interactions energy: -494.656 where: short stacking energy: -248.424 Base-Backbone interact. energy: -0.149 local terms energy: -264.036699 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -81.559 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -640.858920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.858920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858920 (E_RNA) where: Base-Base interactions energy: -376.431 where: short stacking energy: -178.792 Base-Backbone interact. energy: -3.118 local terms energy: -225.310064 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -571.415904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.415904 (E_RNA) where: Base-Base interactions energy: -314.500 where: short stacking energy: -154.138 Base-Backbone interact. energy: 2.966 local terms energy: -223.881051 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -514.946869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.946869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.946869 (E_RNA) where: Base-Base interactions energy: -276.110 where: short stacking energy: -139.008 Base-Backbone interact. energy: -1.167 local terms energy: -201.670189 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -422.749355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.749355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.349355 (E_RNA) where: Base-Base interactions energy: -207.900 where: short stacking energy: -118.053 Base-Backbone interact. energy: 0.771 local terms energy: -183.220426 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: -32.400 (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: 285 Temperature: 1.350000 Total energy: -344.439368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.439368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.439368 (E_RNA) where: Base-Base interactions energy: -155.381 where: short stacking energy: -79.751 Base-Backbone interact. energy: 2.369 local terms energy: -155.426853 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: 6.900 Dist. restrs. and SS energy: -36.000 (S_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: -956.013821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.013821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.013821 (E_RNA) where: Base-Base interactions energy: -638.919 where: short stacking energy: -316.897 Base-Backbone interact. energy: -0.265 local terms energy: -316.830107 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -100.583 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -899.496122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.496122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.496122 (E_RNA) where: Base-Base interactions energy: -565.696 where: short stacking energy: -293.669 Base-Backbone interact. energy: -0.195 local terms energy: -297.604777 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -84.560 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -856.231602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.231602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.231602 (E_RNA) where: Base-Base interactions energy: -542.129 where: short stacking energy: -268.557 Base-Backbone interact. energy: 0.973 local terms energy: -279.074968 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -62.692 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -81.601 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -740.272546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.272546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.672546 (E_RNA) where: Base-Base interactions energy: -455.185 where: short stacking energy: -207.297 Base-Backbone interact. energy: -0.239 local terms energy: -254.249127 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -60.039 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -808.532547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.532547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.532547 (E_RNA) where: Base-Base interactions energy: -498.297 where: short stacking energy: -246.740 Base-Backbone interact. energy: -1.621 local terms energy: -272.614731 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -629.844630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.844630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644630 (E_RNA) where: Base-Base interactions energy: -356.626 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.846 local terms energy: -238.172323 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -603.649475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.649475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.649475 (E_RNA) where: Base-Base interactions energy: -340.815 where: short stacking energy: -166.837 Base-Backbone interact. energy: -2.278 local terms energy: -224.556835 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -513.177719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.177719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.177719 (E_RNA) where: Base-Base interactions energy: -279.866 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.429 local terms energy: -196.882908 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -367.594950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.594950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.394950 (E_RNA) where: Base-Base interactions energy: -173.501 where: short stacking energy: -102.951 Base-Backbone interact. energy: -1.046 local terms energy: -158.848675 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -387.245058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.245058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.045058 (E_RNA) where: Base-Base interactions energy: -191.708 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.544 local terms energy: -160.792526 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -958.760816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.760816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.760816 (E_RNA) where: Base-Base interactions energy: -648.746 where: short stacking energy: -320.635 Base-Backbone interact. energy: -0.184 local terms energy: -309.830688 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -68.296 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -93.238 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -914.570509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.570509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.570509 (E_RNA) where: Base-Base interactions energy: -584.757 where: short stacking energy: -278.059 Base-Backbone interact. energy: -0.507 local terms energy: -293.306040 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -86.517 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -880.151821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.151821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.151821 (E_RNA) where: Base-Base interactions energy: -569.336 where: short stacking energy: -277.530 Base-Backbone interact. energy: -0.806 local terms energy: -274.010348 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -84.570 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -841.063694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.063694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.063694 (E_RNA) where: Base-Base interactions energy: -520.998 where: short stacking energy: -260.496 Base-Backbone interact. energy: -0.181 local terms energy: -283.885410 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -79.796 Dist. restrs. and SS energy: -36.000 (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: 287 Temperature: 1.100000 Total energy: -730.405136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.405136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.405136 (E_RNA) where: Base-Base interactions energy: -454.347 where: short stacking energy: -215.530 Base-Backbone interact. energy: 0.688 local terms energy: -240.746317 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -608.514560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.514560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514560 (E_RNA) where: Base-Base interactions energy: -347.165 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.743 local terms energy: -224.606695 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -629.198824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.198824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198824 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -189.522 Base-Backbone interact. energy: -2.043 local terms energy: -222.357259 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -477.271174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.271174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.071174 (E_RNA) where: Base-Base interactions energy: -253.648 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.273 local terms energy: -189.150020 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -376.203235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.203235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.203235 (E_RNA) where: Base-Base interactions energy: -158.358 where: short stacking energy: -89.601 Base-Backbone interact. energy: -1.143 local terms energy: -180.702179 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -387.233985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.233985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.233985 (E_RNA) where: Base-Base interactions energy: -179.722 where: short stacking energy: -95.846 Base-Backbone interact. energy: -1.344 local terms energy: -170.167889 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: -36.000 (S_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: -956.839842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.839842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.839842 (E_RNA) where: Base-Base interactions energy: -636.760 where: short stacking energy: -317.037 Base-Backbone interact. energy: -0.171 local terms energy: -319.908636 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -66.877 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -95.967 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -908.992989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.992989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.992989 (E_RNA) where: Base-Base interactions energy: -569.306 where: short stacking energy: -291.592 Base-Backbone interact. energy: -1.687 local terms energy: -301.999742 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -92.587 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -895.916408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.916408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.916408 (E_RNA) where: Base-Base interactions energy: -559.660 where: short stacking energy: -266.915 Base-Backbone interact. energy: -0.083 local terms energy: -300.173100 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -85.662 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -835.860938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.860938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.660938 (E_RNA) where: Base-Base interactions energy: -526.850 where: short stacking energy: -269.041 Base-Backbone interact. energy: -0.231 local terms energy: -274.579607 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -86.540 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -769.322356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.322356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.122356 (E_RNA) where: Base-Base interactions energy: -466.605 where: short stacking energy: -231.694 Base-Backbone interact. energy: -0.910 local terms energy: -267.607314 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: -34.200 (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: 288 Temperature: 1.150000 Total energy: -650.257028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.257028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.857028 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -184.231 Base-Backbone interact. energy: -0.164 local terms energy: -224.287480 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -611.144794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.144794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.944794 (E_RNA) where: Base-Base interactions energy: -369.701 where: short stacking energy: -167.672 Base-Backbone interact. energy: 1.770 local terms energy: -209.013384 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -483.064512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.064512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.864512 (E_RNA) where: Base-Base interactions energy: -233.371 where: short stacking energy: -118.773 Base-Backbone interact. energy: -1.571 local terms energy: -213.922285 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -374.128859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.128859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.128859 (E_RNA) where: Base-Base interactions energy: -173.605 where: short stacking energy: -84.918 Base-Backbone interact. energy: -2.949 local terms energy: -161.574054 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: 3.303 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -368.884728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.884728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.284728 (E_RNA) where: Base-Base interactions energy: -187.859 where: short stacking energy: -106.156 Base-Backbone interact. energy: 3.824 local terms energy: -154.249749 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -946.857163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.857163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.857163 (E_RNA) where: Base-Base interactions energy: -634.518 where: short stacking energy: -317.645 Base-Backbone interact. energy: -0.626 local terms energy: -311.713460 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -91.534 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -916.943240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.943240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.943240 (E_RNA) where: Base-Base interactions energy: -590.901 where: short stacking energy: -296.066 Base-Backbone interact. energy: -0.015 local terms energy: -290.027038 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -93.483 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -880.395530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.395530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.195530 (E_RNA) where: Base-Base interactions energy: -545.202 where: short stacking energy: -261.931 Base-Backbone interact. energy: -0.547 local terms energy: -300.446812 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -85.656 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -819.097335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.097335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.897335 (E_RNA) where: Base-Base interactions energy: -508.265 where: short stacking energy: -240.762 Base-Backbone interact. energy: -0.585 local terms energy: -276.047461 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -778.929455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.929455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.729455 (E_RNA) where: Base-Base interactions energy: -480.357 where: short stacking energy: -231.089 Base-Backbone interact. energy: -0.467 local terms energy: -263.905383 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -72.913 Dist. restrs. and SS energy: -34.200 (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: 289 Temperature: 1.150000 Total energy: -649.332135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.332135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.332135 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -188.853 Base-Backbone interact. energy: -0.245 local terms energy: -233.040294 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -623.894854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.894854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.894854 (E_RNA) where: Base-Base interactions energy: -380.337 where: short stacking energy: -182.661 Base-Backbone interact. energy: -1.662 local terms energy: -205.895530 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -463.678292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.678292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.478292 (E_RNA) where: Base-Base interactions energy: -232.921 where: short stacking energy: -111.081 Base-Backbone interact. energy: 0.404 local terms energy: -196.960996 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -383.431067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.431067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.631067 (E_RNA) where: Base-Base interactions energy: -201.878 where: short stacking energy: -113.680 Base-Backbone interact. energy: -0.402 local terms energy: -152.351314 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -367.322971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.322971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.322971 (E_RNA) where: Base-Base interactions energy: -159.754 where: short stacking energy: -81.485 Base-Backbone interact. energy: -0.687 local terms energy: -170.882238 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: -36.000 (S_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: -946.032324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.032324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.032324 (E_RNA) where: Base-Base interactions energy: -657.245 where: short stacking energy: -317.717 Base-Backbone interact. energy: -0.233 local terms energy: -288.553837 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -68.807 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -86.369 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -911.223429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.223429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.223429 (E_RNA) where: Base-Base interactions energy: -578.888 where: short stacking energy: -282.964 Base-Backbone interact. energy: -0.671 local terms energy: -295.663987 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -90.610 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -877.543546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.543546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.343546 (E_RNA) where: Base-Base interactions energy: -568.606 where: short stacking energy: -278.816 Base-Backbone interact. energy: 0.113 local terms energy: -274.850298 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -90.671 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -828.215736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.215736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.215736 (E_RNA) where: Base-Base interactions energy: -526.930 where: short stacking energy: -253.697 Base-Backbone interact. energy: -0.259 local terms energy: -265.026690 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -76.152 Dist. restrs. and SS energy: -36.000 (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: 290 Temperature: 1.100000 Total energy: -795.973857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.973857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.773857 (E_RNA) where: Base-Base interactions energy: -496.179 where: short stacking energy: -257.197 Base-Backbone interact. energy: -1.206 local terms energy: -264.389415 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -69.513 Dist. restrs. and SS energy: -34.200 (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: 290 Temperature: 1.150000 Total energy: -623.825565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.825565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825565 (E_RNA) where: Base-Base interactions energy: -365.765 where: short stacking energy: -175.109 Base-Backbone interact. energy: -0.339 local terms energy: -221.720801 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -630.959589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.959589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959589 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -184.429 Base-Backbone interact. energy: 0.714 local terms energy: -230.529366 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -465.957044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.957044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.957044 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -116.069 Base-Backbone interact. energy: -1.208 local terms energy: -178.587444 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -359.162565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.162565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.962565 (E_RNA) where: Base-Base interactions energy: -157.073 where: short stacking energy: -83.215 Base-Backbone interact. energy: -0.756 local terms energy: -167.133722 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -377.117955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.117955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.917955 (E_RNA) where: Base-Base interactions energy: -165.466 where: short stacking energy: -86.444 Base-Backbone interact. energy: -1.026 local terms energy: -176.425924 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: 0.965 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -940.843182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.843182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.843182 (E_RNA) where: Base-Base interactions energy: -638.900 where: short stacking energy: -300.202 Base-Backbone interact. energy: -0.230 local terms energy: -301.712459 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -65.207 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -93.299 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -915.628562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.628562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.628562 (E_RNA) where: Base-Base interactions energy: -578.172 where: short stacking energy: -290.035 Base-Backbone interact. energy: -0.297 local terms energy: -301.159105 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -66.342 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -87.522 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -879.823397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.823397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.823397 (E_RNA) where: Base-Base interactions energy: -541.915 where: short stacking energy: -274.996 Base-Backbone interact. energy: -0.374 local terms energy: -301.534432 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -87.369 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -827.449429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.449429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.249429 (E_RNA) where: Base-Base interactions energy: -519.382 where: short stacking energy: -259.081 Base-Backbone interact. energy: -1.138 local terms energy: -272.728844 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -80.289 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -752.756953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.756953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.756953 (E_RNA) where: Base-Base interactions energy: -467.370 where: short stacking energy: -223.274 Base-Backbone interact. energy: -0.973 local terms energy: -248.413772 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -64.933 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -647.487317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.487317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.287317 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -175.229 Base-Backbone interact. energy: 0.301 local terms energy: -236.310871 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -660.638766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.638766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.238766 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -206.240 Base-Backbone interact. energy: -0.635 local terms energy: -221.478364 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -477.688599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.688599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.288599 (E_RNA) where: Base-Base interactions energy: -268.743 where: short stacking energy: -153.876 Base-Backbone interact. energy: 2.167 local terms energy: -178.712707 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -403.048435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.048435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.848435 (E_RNA) where: Base-Base interactions energy: -175.222 where: short stacking energy: -103.066 Base-Backbone interact. energy: -1.005 local terms energy: -192.621582 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -366.667408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.667408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.467408 (E_RNA) where: Base-Base interactions energy: -154.441 where: short stacking energy: -86.091 Base-Backbone interact. energy: -1.192 local terms energy: -176.834430 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -942.057330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.057330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.057330 (E_RNA) where: Base-Base interactions energy: -632.168 where: short stacking energy: -302.053 Base-Backbone interact. energy: -0.915 local terms energy: -308.974309 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -92.667 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -914.970802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.970802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.970802 (E_RNA) where: Base-Base interactions energy: -602.390 where: short stacking energy: -304.789 Base-Backbone interact. energy: 0.565 local terms energy: -277.146074 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -84.396 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -869.143190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.143190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.143190 (E_RNA) where: Base-Base interactions energy: -552.417 where: short stacking energy: -260.226 Base-Backbone interact. energy: -1.035 local terms energy: -279.691911 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -80.236 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -821.590902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.590902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.590902 (E_RNA) where: Base-Base interactions energy: -502.628 where: short stacking energy: -246.602 Base-Backbone interact. energy: -0.273 local terms energy: -282.689250 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: -36.000 (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: 292 Temperature: 1.100000 Total energy: -755.698764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.698764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.698764 (E_RNA) where: Base-Base interactions energy: -485.457 where: short stacking energy: -222.652 Base-Backbone interact. energy: -0.034 local terms energy: -234.207975 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -649.079015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.079015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.079015 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.557 local terms energy: -205.058622 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -586.178489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.178489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.178489 (E_RNA) where: Base-Base interactions energy: -341.194 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.351 local terms energy: -208.632925 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -495.670523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.670523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.670523 (E_RNA) where: Base-Base interactions energy: -262.600 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.428 local terms energy: -196.642448 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -378.705624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.705624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.705624 (E_RNA) where: Base-Base interactions energy: -167.116 where: short stacking energy: -99.927 Base-Backbone interact. energy: -1.877 local terms energy: -173.712302 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -367.272102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.272102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.072102 (E_RNA) where: Base-Base interactions energy: -176.967 where: short stacking energy: -91.962 Base-Backbone interact. energy: -1.677 local terms energy: -154.428059 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -948.249273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.249273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.249273 (E_RNA) where: Base-Base interactions energy: -633.496 where: short stacking energy: -307.148 Base-Backbone interact. energy: 1.476 local terms energy: -316.229007 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -95.472 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -915.820295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.820295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.620295 (E_RNA) where: Base-Base interactions energy: -587.577 where: short stacking energy: -282.955 Base-Backbone interact. energy: 1.025 local terms energy: -295.068401 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -84.029 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -879.473316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.473316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.473316 (E_RNA) where: Base-Base interactions energy: -561.151 where: short stacking energy: -271.625 Base-Backbone interact. energy: -0.608 local terms energy: -281.714143 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -81.895 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -812.750492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.750492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.550492 (E_RNA) where: Base-Base interactions energy: -510.097 where: short stacking energy: -255.907 Base-Backbone interact. energy: -0.740 local terms energy: -267.713213 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -73.614 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -720.814926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.814926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.814926 (E_RNA) where: Base-Base interactions energy: -447.725 where: short stacking energy: -195.770 Base-Backbone interact. energy: 3.694 local terms energy: -240.784165 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -599.074631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.074631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674631 (E_RNA) where: Base-Base interactions energy: -345.907 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.597 local terms energy: -220.171108 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -637.519217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.519217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519217 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -186.421 Base-Backbone interact. energy: -0.530 local terms energy: -216.931822 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -477.089564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.089564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.089564 (E_RNA) where: Base-Base interactions energy: -256.610 where: short stacking energy: -123.958 Base-Backbone interact. energy: 2.396 local terms energy: -186.875396 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -371.230929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.230929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.230929 (E_RNA) where: Base-Base interactions energy: -188.159 where: short stacking energy: -111.927 Base-Backbone interact. energy: 0.224 local terms energy: -147.295929 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -378.345801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.345801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.345801 (E_RNA) where: Base-Base interactions energy: -189.783 where: short stacking energy: -103.186 Base-Backbone interact. energy: 2.199 local terms energy: -154.762397 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: -36.000 (S_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: 294 Temperature: 0.900000 Total energy: -945.557948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.557948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.557948 (E_RNA) where: Base-Base interactions energy: -633.249 where: short stacking energy: -319.109 Base-Backbone interact. energy: -0.351 local terms energy: -311.958584 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -98.515 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -890.538630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.538630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.338630 (E_RNA) where: Base-Base interactions energy: -560.838 where: short stacking energy: -270.023 Base-Backbone interact. energy: -0.615 local terms energy: -294.885156 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -79.882 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -821.512495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.512495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.512495 (E_RNA) where: Base-Base interactions energy: -510.969 where: short stacking energy: -233.509 Base-Backbone interact. energy: -1.264 local terms energy: -273.279931 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -849.163452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.163452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.163452 (E_RNA) where: Base-Base interactions energy: -526.205 where: short stacking energy: -252.569 Base-Backbone interact. energy: -1.229 local terms energy: -285.729645 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -68.445 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -80.509 Dist. restrs. and SS energy: -36.000 (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: 294 Temperature: 1.100000 Total energy: -759.431339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.431339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.231339 (E_RNA) where: Base-Base interactions energy: -469.262 where: short stacking energy: -229.623 Base-Backbone interact. energy: -0.755 local terms energy: -255.214246 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: -34.200 (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: 294 Temperature: 1.150000 Total energy: -613.234295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.234295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234295 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -170.936 Base-Backbone interact. energy: 0.217 local terms energy: -218.917183 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -541.508651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.508651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.508651 (E_RNA) where: Base-Base interactions energy: -302.700 where: short stacking energy: -161.743 Base-Backbone interact. energy: 0.164 local terms energy: -202.972670 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -589.449013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249013 (E_RNA) where: Base-Base interactions energy: -332.353 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.615 local terms energy: -222.280825 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -367.498348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.498348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.098348 (E_RNA) where: Base-Base interactions energy: -164.715 where: short stacking energy: -92.727 Base-Backbone interact. energy: -1.520 local terms energy: -168.863360 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -354.471280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.471280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.871280 (E_RNA) where: Base-Base interactions energy: -165.632 where: short stacking energy: -90.645 Base-Backbone interact. energy: -0.648 local terms energy: -157.590845 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -940.484475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.484475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.484475 (E_RNA) where: Base-Base interactions energy: -632.610 where: short stacking energy: -313.367 Base-Backbone interact. energy: -0.831 local terms energy: -307.043342 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -93.907 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -895.910353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.910353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.910353 (E_RNA) where: Base-Base interactions energy: -578.197 where: short stacking energy: -267.737 Base-Backbone interact. energy: 0.057 local terms energy: -281.771160 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -77.859 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -868.366483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.366483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.366483 (E_RNA) where: Base-Base interactions energy: -555.689 where: short stacking energy: -249.208 Base-Backbone interact. energy: -1.669 local terms energy: -275.008494 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -72.460 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -859.166187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.166187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.166187 (E_RNA) where: Base-Base interactions energy: -546.448 where: short stacking energy: -274.897 Base-Backbone interact. energy: -0.425 local terms energy: -276.292639 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -88.742 Dist. restrs. and SS energy: -36.000 (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: 295 Temperature: 1.100000 Total energy: -764.396995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.396995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.396995 (E_RNA) where: Base-Base interactions energy: -481.399 where: short stacking energy: -234.107 Base-Backbone interact. energy: -0.497 local terms energy: -246.501658 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -622.757153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.757153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.757153 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.984 local terms energy: -231.128248 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -505.929896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.929896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.729896 (E_RNA) where: Base-Base interactions energy: -259.712 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.538 local terms energy: -211.480227 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -588.009889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.809889 (E_RNA) where: Base-Base interactions energy: -340.982 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.296 local terms energy: -212.531500 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -364.479876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.479876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.479876 (E_RNA) where: Base-Base interactions energy: -161.336 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.976 local terms energy: -166.168378 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -372.463911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.463911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.263911 (E_RNA) where: Base-Base interactions energy: -174.204 where: short stacking energy: -94.638 Base-Backbone interact. energy: -0.124 local terms energy: -163.935428 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -2.469 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -949.468087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.468087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.468087 (E_RNA) where: Base-Base interactions energy: -635.550 where: short stacking energy: -316.943 Base-Backbone interact. energy: -0.499 local terms energy: -313.419062 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -94.952 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -914.501112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.501112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.501112 (E_RNA) where: Base-Base interactions energy: -592.728 where: short stacking energy: -288.312 Base-Backbone interact. energy: -0.228 local terms energy: -285.544358 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -85.121 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -862.989991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.989991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.989991 (E_RNA) where: Base-Base interactions energy: -554.150 where: short stacking energy: -278.740 Base-Backbone interact. energy: -0.646 local terms energy: -272.193623 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -84.999 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -833.076464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.076464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.076464 (E_RNA) where: Base-Base interactions energy: -525.095 where: short stacking energy: -236.617 Base-Backbone interact. energy: -0.407 local terms energy: -271.573962 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -76.331 Dist. restrs. and SS energy: -36.000 (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: 296 Temperature: 1.100000 Total energy: -748.718327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.718327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.518327 (E_RNA) where: Base-Base interactions energy: -458.916 where: short stacking energy: -244.117 Base-Backbone interact. energy: -0.328 local terms energy: -255.274634 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -73.979 Dist. restrs. and SS energy: -34.200 (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: 296 Temperature: 1.150000 Total energy: -628.505925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.505925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105925 (E_RNA) where: Base-Base interactions energy: -361.093 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.574 local terms energy: -234.438077 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -623.051487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.051487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.851487 (E_RNA) where: Base-Base interactions energy: -351.087 where: short stacking energy: -159.686 Base-Backbone interact. energy: 0.310 local terms energy: -238.074061 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -497.869162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.869162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.869162 (E_RNA) where: Base-Base interactions energy: -250.813 where: short stacking energy: -138.962 Base-Backbone interact. energy: 1.719 local terms energy: -212.774877 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -409.473080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.473080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.273080 (E_RNA) where: Base-Base interactions energy: -180.753 where: short stacking energy: -116.336 Base-Backbone interact. energy: 0.208 local terms energy: -194.727933 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: -34.200 (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: 296 Temperature: 1.350000 Total energy: -364.087528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.087528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.087528 (E_RNA) where: Base-Base interactions energy: -166.583 where: short stacking energy: -104.688 Base-Backbone interact. energy: -1.190 local terms energy: -160.314431 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: -36.000 (S_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: 297 Temperature: 0.900000 Total energy: -937.395432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.395432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.395432 (E_RNA) where: Base-Base interactions energy: -637.534 where: short stacking energy: -313.625 Base-Backbone interact. energy: -0.605 local terms energy: -299.256238 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -92.105 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -927.765195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.765195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.765195 (E_RNA) where: Base-Base interactions energy: -583.720 where: short stacking energy: -281.905 Base-Backbone interact. energy: 0.137 local terms energy: -308.182117 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -64.847 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -93.990 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -830.600145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.600145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.600145 (E_RNA) where: Base-Base interactions energy: -522.031 where: short stacking energy: -260.725 Base-Backbone interact. energy: -0.892 local terms energy: -271.677654 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -71.162 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -833.321921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.321921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.321921 (E_RNA) where: Base-Base interactions energy: -524.920 where: short stacking energy: -269.624 Base-Backbone interact. energy: -0.295 local terms energy: -272.107099 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -85.021 Dist. restrs. and SS energy: -36.000 (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: 297 Temperature: 1.100000 Total energy: -755.111108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.111108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.111108 (E_RNA) where: Base-Base interactions energy: -469.587 where: short stacking energy: -225.504 Base-Backbone interact. energy: 3.040 local terms energy: -252.563968 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -593.243061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.243061 (E_RNA) where: Base-Base interactions energy: -330.702 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.529 local terms energy: -226.012106 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -631.679794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.679794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479794 (E_RNA) where: Base-Base interactions energy: -374.486 where: short stacking energy: -187.714 Base-Backbone interact. energy: 0.058 local terms energy: -223.051497 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -501.376144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.376144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.376144 (E_RNA) where: Base-Base interactions energy: -263.972 where: short stacking energy: -144.125 Base-Backbone interact. energy: 0.203 local terms energy: -201.607188 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -380.147447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.147447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.947447 (E_RNA) where: Base-Base interactions energy: -186.849 where: short stacking energy: -92.281 Base-Backbone interact. energy: -1.413 local terms energy: -157.685644 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: -34.200 (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: 297 Temperature: 1.350000 Total energy: -371.060297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.060297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.860297 (E_RNA) where: Base-Base interactions energy: -164.949 where: short stacking energy: -95.520 Base-Backbone interact. energy: -1.833 local terms energy: -170.079068 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -942.324705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.324705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.324705 (E_RNA) where: Base-Base interactions energy: -602.070 where: short stacking energy: -292.157 Base-Backbone interact. energy: -0.403 local terms energy: -303.851865 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -91.351 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -934.605330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.605330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.605330 (E_RNA) where: Base-Base interactions energy: -627.361 where: short stacking energy: -300.219 Base-Backbone interact. energy: -0.053 local terms energy: -307.191366 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -98.285 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -841.623870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.623870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.423870 (E_RNA) where: Base-Base interactions energy: -526.922 where: short stacking energy: -273.876 Base-Backbone interact. energy: 0.527 local terms energy: -281.028847 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -76.097 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -857.740816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.740816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.540816 (E_RNA) where: Base-Base interactions energy: -533.452 where: short stacking energy: -258.298 Base-Backbone interact. energy: 0.946 local terms energy: -291.034661 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -81.246 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -750.067040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.067040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.067040 (E_RNA) where: Base-Base interactions energy: -454.104 where: short stacking energy: -228.707 Base-Backbone interact. energy: -1.048 local terms energy: -258.914937 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -650.393716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.393716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.193716 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -201.806 Base-Backbone interact. energy: 0.019 local terms energy: -238.750481 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -581.198574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.198574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.198574 (E_RNA) where: Base-Base interactions energy: -328.193 where: short stacking energy: -188.476 Base-Backbone interact. energy: -0.432 local terms energy: -216.572923 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -480.212195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.212195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.012195 (E_RNA) where: Base-Base interactions energy: -257.877 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.102 local terms energy: -188.032783 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -387.851986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.851986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.851986 (E_RNA) where: Base-Base interactions energy: -178.323 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.823 local terms energy: -172.706129 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -59.885 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -364.710328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.710328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.710328 (E_RNA) where: Base-Base interactions energy: -169.467 where: short stacking energy: -102.123 Base-Backbone interact. energy: 4.982 local terms energy: -164.225565 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: -36.000 (S_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: 299 Temperature: 0.900000 Total energy: -912.593017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.593017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.593017 (E_RNA) where: Base-Base interactions energy: -593.708 where: short stacking energy: -287.245 Base-Backbone interact. energy: -0.863 local terms energy: -282.022547 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -930.861633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.861633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.861633 (E_RNA) where: Base-Base interactions energy: -622.432 where: short stacking energy: -299.496 Base-Backbone interact. energy: -0.600 local terms energy: -307.829811 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -68.833 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -94.284 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: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -867.417745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.417745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.417745 (E_RNA) where: Base-Base interactions energy: -535.263 where: short stacking energy: -271.826 Base-Backbone interact. energy: 0.319 local terms energy: -296.474477 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -86.115 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -826.950892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.950892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.950892 (E_RNA) where: Base-Base interactions energy: -524.763 where: short stacking energy: -261.612 Base-Backbone interact. energy: 0.708 local terms energy: -266.895551 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -73.858 Dist. restrs. and SS energy: -36.000 (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: 299 Temperature: 1.100000 Total energy: -762.431601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.431601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.231601 (E_RNA) where: Base-Base interactions energy: -469.947 where: short stacking energy: -233.323 Base-Backbone interact. energy: 2.163 local terms energy: -260.447397 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: -34.200 (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: 299 Temperature: 1.150000 Total energy: -628.746564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.746564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746564 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.138 local terms energy: -202.242489 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -582.692470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692470 (E_RNA) where: Base-Base interactions energy: -324.259 where: short stacking energy: -169.645 Base-Backbone interact. energy: -2.924 local terms energy: -219.508938 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -478.772804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.772804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.772804 (E_RNA) where: Base-Base interactions energy: -247.295 where: short stacking energy: -133.392 Base-Backbone interact. energy: 1.594 local terms energy: -197.072495 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -377.465189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.465189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.265189 (E_RNA) where: Base-Base interactions energy: -160.093 where: short stacking energy: -86.548 Base-Backbone interact. energy: 0.010 local terms energy: -183.182606 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -367.898160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.898160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.498160 (E_RNA) where: Base-Base interactions energy: -155.941 where: short stacking energy: -72.466 Base-Backbone interact. energy: -1.097 local terms energy: -178.460492 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -966.019299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.019299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.019299 (E_RNA) where: Base-Base interactions energy: -636.939 where: short stacking energy: -324.995 Base-Backbone interact. energy: 0.745 local terms energy: -329.825268 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -68.000 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -101.373 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -891.171790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.171790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.171790 (E_RNA) where: Base-Base interactions energy: -555.390 where: short stacking energy: -277.288 Base-Backbone interact. energy: 0.089 local terms energy: -299.870842 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -68.737 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -89.152 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -857.734268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.734268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.734268 (E_RNA) where: Base-Base interactions energy: -533.844 where: short stacking energy: -261.993 Base-Backbone interact. energy: -0.534 local terms energy: -287.355646 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -847.076074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.076074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.876074 (E_RNA) where: Base-Base interactions energy: -528.900 where: short stacking energy: -270.605 Base-Backbone interact. energy: -0.027 local terms energy: -283.949835 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -74.978 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -742.910017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.910017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.910017 (E_RNA) where: Base-Base interactions energy: -461.322 where: short stacking energy: -231.109 Base-Backbone interact. energy: -0.141 local terms energy: -245.447286 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -633.351973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.351973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.351973 (E_RNA) where: Base-Base interactions energy: -371.185 where: short stacking energy: -174.218 Base-Backbone interact. energy: 3.948 local terms energy: -230.114464 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -584.808073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.808073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.808073 (E_RNA) where: Base-Base interactions energy: -337.034 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.721 local terms energy: -211.052794 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -501.573150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.573150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.173150 (E_RNA) where: Base-Base interactions energy: -277.546 where: short stacking energy: -155.510 Base-Backbone interact. energy: 0.369 local terms energy: -191.995375 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -415.833494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.833494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.633494 (E_RNA) where: Base-Base interactions energy: -208.352 where: short stacking energy: -122.030 Base-Backbone interact. energy: 2.057 local terms energy: -175.338302 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: -34.200 (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: 300 Temperature: 1.350000 Total energy: -363.594721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.594721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.594721 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -91.659 Base-Backbone interact. energy: 0.172 local terms energy: -179.577389 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: -36.000 (S_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: -953.820449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.820449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.820449 (E_RNA) where: Base-Base interactions energy: -637.652 where: short stacking energy: -306.659 Base-Backbone interact. energy: -0.348 local terms energy: -315.820332 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -96.645 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -908.460441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.460441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.460441 (E_RNA) where: Base-Base interactions energy: -572.122 where: short stacking energy: -289.756 Base-Backbone interact. energy: -1.016 local terms energy: -299.322355 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -91.290 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -849.171501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.171501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.971501 (E_RNA) where: Base-Base interactions energy: -517.511 where: short stacking energy: -258.179 Base-Backbone interact. energy: 1.341 local terms energy: -298.801925 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -839.869318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.869318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.869318 (E_RNA) where: Base-Base interactions energy: -519.121 where: short stacking energy: -255.084 Base-Backbone interact. energy: -0.174 local terms energy: -284.573959 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: -36.000 (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: 301 Temperature: 1.100000 Total energy: -734.738576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.738576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.738576 (E_RNA) where: Base-Base interactions energy: -453.991 where: short stacking energy: -228.186 Base-Backbone interact. energy: 1.474 local terms energy: -246.221343 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -630.634357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.634357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634357 (E_RNA) where: Base-Base interactions energy: -379.523 where: short stacking energy: -192.726 Base-Backbone interact. energy: -0.418 local terms energy: -214.692998 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -579.029359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029359 (E_RNA) where: Base-Base interactions energy: -321.025 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.664 local terms energy: -221.340105 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -483.055963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.055963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.055963 (E_RNA) where: Base-Base interactions energy: -258.194 where: short stacking energy: -138.938 Base-Backbone interact. energy: 1.078 local terms energy: -189.940234 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -394.783390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.783390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.783390 (E_RNA) where: Base-Base interactions energy: -185.648 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.982 local terms energy: -172.153854 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -384.715410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.715410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.715410 (E_RNA) where: Base-Base interactions energy: -190.633 where: short stacking energy: -99.529 Base-Backbone interact. energy: 0.965 local terms energy: -159.047943 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: -36.000 (S_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: -950.727692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.727692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.727692 (E_RNA) where: Base-Base interactions energy: -634.636 where: short stacking energy: -304.149 Base-Backbone interact. energy: -0.836 local terms energy: -315.254855 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -63.719 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -92.000 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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -898.211478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.211478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.211478 (E_RNA) where: Base-Base interactions energy: -578.346 where: short stacking energy: -279.557 Base-Backbone interact. energy: -0.281 local terms energy: -283.584909 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -83.219 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -871.521154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.521154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.521154 (E_RNA) where: Base-Base interactions energy: -549.245 where: short stacking energy: -265.299 Base-Backbone interact. energy: 1.337 local terms energy: -287.613379 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -82.240 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -829.714399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.714399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.514399 (E_RNA) where: Base-Base interactions energy: -500.755 where: short stacking energy: -241.870 Base-Backbone interact. energy: -0.403 local terms energy: -294.356998 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -78.452 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -730.071622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.071622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.071622 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -212.305 Base-Backbone interact. energy: -0.825 local terms energy: -239.580483 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -654.560626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.560626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.160626 (E_RNA) where: Base-Base interactions energy: -383.625 where: short stacking energy: -179.043 Base-Backbone interact. energy: -0.901 local terms energy: -237.634218 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -590.792787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.192787 (E_RNA) where: Base-Base interactions energy: -336.428 where: short stacking energy: -170.655 Base-Backbone interact. energy: 0.077 local terms energy: -223.842296 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -503.481748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.481748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.481748 (E_RNA) where: Base-Base interactions energy: -294.229 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.545 local terms energy: -172.708031 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -385.684097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.684097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.684097 (E_RNA) where: Base-Base interactions energy: -175.659 where: short stacking energy: -103.624 Base-Backbone interact. energy: 1.370 local terms energy: -175.394897 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -375.891341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.891341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.891341 (E_RNA) where: Base-Base interactions energy: -194.273 where: short stacking energy: -101.628 Base-Backbone interact. energy: 1.574 local terms energy: -147.191732 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: -36.000 (S_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: -943.092968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.092968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.092968 (E_RNA) where: Base-Base interactions energy: -638.648 where: short stacking energy: -305.634 Base-Backbone interact. energy: -0.624 local terms energy: -303.821198 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -90.482 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -895.691009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.691009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.491009 (E_RNA) where: Base-Base interactions energy: -571.171 where: short stacking energy: -264.354 Base-Backbone interact. energy: -0.119 local terms energy: -290.200973 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -76.832 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -895.958680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.958680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.958680 (E_RNA) where: Base-Base interactions energy: -560.950 where: short stacking energy: -281.154 Base-Backbone interact. energy: -0.546 local terms energy: -298.462083 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -89.110 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -815.996757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.996757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.796757 (E_RNA) where: Base-Base interactions energy: -502.858 where: short stacking energy: -252.397 Base-Backbone interact. energy: -0.122 local terms energy: -278.816710 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -713.371948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.371948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.371948 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -200.643 Base-Backbone interact. energy: -0.358 local terms energy: -244.505950 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -651.750441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.750441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.750441 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -183.317 Base-Backbone interact. energy: 2.227 local terms energy: -228.072660 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -602.555857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.555857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555857 (E_RNA) where: Base-Base interactions energy: -350.084 where: short stacking energy: -182.275 Base-Backbone interact. energy: 0.419 local terms energy: -216.890500 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -448.198908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.198908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.998908 (E_RNA) where: Base-Base interactions energy: -235.353 where: short stacking energy: -121.073 Base-Backbone interact. energy: 0.093 local terms energy: -178.738541 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -350.498979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.498979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.498979 (E_RNA) where: Base-Base interactions energy: -164.501 where: short stacking energy: -69.780 Base-Backbone interact. energy: 0.658 local terms energy: -150.656569 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: 20.384 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -393.586177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.586177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.386177 (E_RNA) where: Base-Base interactions energy: -170.457 where: short stacking energy: -100.589 Base-Backbone interact. energy: -1.193 local terms energy: -187.736319 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -945.070113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.070113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.070113 (E_RNA) where: Base-Base interactions energy: -620.597 where: short stacking energy: -310.223 Base-Backbone interact. energy: -0.545 local terms energy: -323.928509 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -99.195 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -880.687677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.687677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.687677 (E_RNA) where: Base-Base interactions energy: -565.796 where: short stacking energy: -260.985 Base-Backbone interact. energy: -0.593 local terms energy: -278.299070 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -842.579178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.579178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.579178 (E_RNA) where: Base-Base interactions energy: -511.022 where: short stacking energy: -249.298 Base-Backbone interact. energy: -2.679 local terms energy: -292.877610 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -85.518 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -871.758503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.758503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.558503 (E_RNA) where: Base-Base interactions energy: -559.952 where: short stacking energy: -266.812 Base-Backbone interact. energy: -0.583 local terms energy: -277.022611 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -83.125 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -705.129043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.129043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.129043 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -216.430 Base-Backbone interact. energy: -1.935 local terms energy: -237.308971 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -660.327156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.327156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.327156 (E_RNA) where: Base-Base interactions energy: -393.400 where: short stacking energy: -182.577 Base-Backbone interact. energy: -0.485 local terms energy: -230.441358 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -596.915838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.915838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715838 (E_RNA) where: Base-Base interactions energy: -349.587 where: short stacking energy: -178.042 Base-Backbone interact. energy: -1.865 local terms energy: -211.264250 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -432.221830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.221830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.021830 (E_RNA) where: Base-Base interactions energy: -232.846 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.082 local terms energy: -165.093332 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -362.598042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.598042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.398042 (E_RNA) where: Base-Base interactions energy: -155.492 where: short stacking energy: -81.916 Base-Backbone interact. energy: -1.034 local terms energy: -171.872503 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -1.634 Dist. restrs. and SS energy: -34.200 (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: 304 Temperature: 1.350000 Total energy: -371.521997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.521997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.321997 (E_RNA) where: Base-Base interactions energy: -164.518 where: short stacking energy: -103.394 Base-Backbone interact. energy: 3.243 local terms energy: -176.046409 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -939.609284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.609284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.609284 (E_RNA) where: Base-Base interactions energy: -620.293 where: short stacking energy: -307.244 Base-Backbone interact. energy: -0.515 local terms energy: -318.800850 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -96.699 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: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -873.526619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.526619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.526619 (E_RNA) where: Base-Base interactions energy: -544.194 where: short stacking energy: -270.365 Base-Backbone interact. energy: -0.126 local terms energy: -293.207042 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -82.977 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -880.343368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.343368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.343368 (E_RNA) where: Base-Base interactions energy: -557.419 where: short stacking energy: -267.871 Base-Backbone interact. energy: 0.056 local terms energy: -286.980279 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -87.082 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -857.902656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.902656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.902656 (E_RNA) where: Base-Base interactions energy: -557.393 where: short stacking energy: -270.083 Base-Backbone interact. energy: -0.119 local terms energy: -264.390767 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -700.687920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.687920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.487920 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -215.330 Base-Backbone interact. energy: -0.962 local terms energy: -244.092718 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -687.126308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.126308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.126308 (E_RNA) where: Base-Base interactions energy: -395.560 where: short stacking energy: -189.053 Base-Backbone interact. energy: -1.197 local terms energy: -254.369888 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -590.298105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.298105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098105 (E_RNA) where: Base-Base interactions energy: -348.952 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.028 local terms energy: -207.117981 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -397.649521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.649521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.449521 (E_RNA) where: Base-Base interactions energy: -179.494 where: short stacking energy: -99.934 Base-Backbone interact. energy: -1.146 local terms energy: -182.810061 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -390.537726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.537726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.137726 (E_RNA) where: Base-Base interactions energy: -198.987 where: short stacking energy: -120.540 Base-Backbone interact. energy: 6.174 local terms energy: -165.324776 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: -32.400 (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: 305 Temperature: 1.350000 Total energy: -356.669507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.669507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.269507 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -95.157 Base-Backbone interact. energy: 2.604 local terms energy: -155.162190 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: 2.807 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -949.452479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.452479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.452479 (E_RNA) where: Base-Base interactions energy: -624.212 where: short stacking energy: -314.498 Base-Backbone interact. energy: -0.601 local terms energy: -324.639195 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -51.198 tors. eta vs tors. theta energy: -94.806 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -883.635478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.635478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.635478 (E_RNA) where: Base-Base interactions energy: -570.869 where: short stacking energy: -279.307 Base-Backbone interact. energy: -0.118 local terms energy: -276.648480 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -80.764 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -872.389941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.389941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.389941 (E_RNA) where: Base-Base interactions energy: -569.804 where: short stacking energy: -261.843 Base-Backbone interact. energy: 0.064 local terms energy: -266.649895 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -82.236 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -850.191503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.191503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.991503 (E_RNA) where: Base-Base interactions energy: -542.178 where: short stacking energy: -261.274 Base-Backbone interact. energy: 0.264 local terms energy: -274.076935 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -699.782142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.782142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.782142 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -204.392 Base-Backbone interact. energy: -0.503 local terms energy: -231.545166 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -676.911359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.911359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.911359 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -180.246 Base-Backbone interact. energy: 1.819 local terms energy: -242.121277 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -614.541903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.541903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.541903 (E_RNA) where: Base-Base interactions energy: -353.055 where: short stacking energy: -163.844 Base-Backbone interact. energy: 0.026 local terms energy: -225.512791 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -415.773863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.773863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.773863 (E_RNA) where: Base-Base interactions energy: -201.503 where: short stacking energy: -101.785 Base-Backbone interact. energy: -1.426 local terms energy: -176.844802 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -394.893141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.893141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.693141 (E_RNA) where: Base-Base interactions energy: -196.501 where: short stacking energy: -99.373 Base-Backbone interact. energy: -1.172 local terms energy: -163.019909 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: -34.200 (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: 306 Temperature: 1.350000 Total energy: -376.565789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.565789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.565789 (E_RNA) where: Base-Base interactions energy: -186.701 where: short stacking energy: -95.739 Base-Backbone interact. energy: -1.517 local terms energy: -152.348185 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: -36.000 (S_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: -948.270124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.270124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.270124 (E_RNA) where: Base-Base interactions energy: -630.324 where: short stacking energy: -299.098 Base-Backbone interact. energy: -2.241 local terms energy: -315.704224 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -67.105 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -96.065 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -900.965489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.965489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.965489 (E_RNA) where: Base-Base interactions energy: -564.046 where: short stacking energy: -278.505 Base-Backbone interact. energy: -0.858 local terms energy: -300.061705 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -92.822 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -851.359660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.359660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.359660 (E_RNA) where: Base-Base interactions energy: -531.866 where: short stacking energy: -262.805 Base-Backbone interact. energy: 0.088 local terms energy: -283.581661 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -82.563 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -846.063469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.063469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.063469 (E_RNA) where: Base-Base interactions energy: -541.300 where: short stacking energy: -250.520 Base-Backbone interact. energy: -0.605 local terms energy: -268.158294 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -84.724 Dist. restrs. and SS energy: -36.000 (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: 307 Temperature: 1.100000 Total energy: -723.847496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.847496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.847496 (E_RNA) where: Base-Base interactions energy: -446.207 where: short stacking energy: -215.899 Base-Backbone interact. energy: 0.132 local terms energy: -241.771800 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -675.371021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.371021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.371021 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -179.358 Base-Backbone interact. energy: -0.567 local terms energy: -235.738071 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -585.855698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.855698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.855698 (E_RNA) where: Base-Base interactions energy: -327.881 where: short stacking energy: -158.951 Base-Backbone interact. energy: -3.039 local terms energy: -218.935510 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -412.612334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.612334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.612334 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -90.443 Base-Backbone interact. energy: -0.769 local terms energy: -175.355019 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -373.675735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.675735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.675735 (E_RNA) where: Base-Base interactions energy: -187.486 where: short stacking energy: -115.769 Base-Backbone interact. energy: -0.510 local terms energy: -149.678987 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -351.329856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.329856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.329856 (E_RNA) where: Base-Base interactions energy: -147.958 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.636 local terms energy: -166.736046 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: -36.000 (S_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: 308 Temperature: 0.900000 Total energy: -940.202187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.202187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.202187 (E_RNA) where: Base-Base interactions energy: -614.336 where: short stacking energy: -307.441 Base-Backbone interact. energy: 1.020 local terms energy: -326.886626 where: bonds (distance) C4'-P energy: -58.657 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -96.309 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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -886.849087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.849087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.649087 (E_RNA) where: Base-Base interactions energy: -556.200 where: short stacking energy: -286.791 Base-Backbone interact. energy: -0.421 local terms energy: -296.028679 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -87.096 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -841.229727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.229727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.229727 (E_RNA) where: Base-Base interactions energy: -533.921 where: short stacking energy: -249.124 Base-Backbone interact. energy: -0.037 local terms energy: -271.271415 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -77.808 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -856.541745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.541745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.541745 (E_RNA) where: Base-Base interactions energy: -534.550 where: short stacking energy: -248.485 Base-Backbone interact. energy: -0.208 local terms energy: -285.783981 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -68.275 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -76.187 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -729.519097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.519097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.519097 (E_RNA) where: Base-Base interactions energy: -466.253 where: short stacking energy: -218.916 Base-Backbone interact. energy: -1.262 local terms energy: -226.004098 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -640.496051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.496051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496051 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -173.371 Base-Backbone interact. energy: 1.945 local terms energy: -228.097697 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -588.320387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.120387 (E_RNA) where: Base-Base interactions energy: -345.200 where: short stacking energy: -176.739 Base-Backbone interact. energy: 0.762 local terms energy: -209.682000 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -454.497499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.497499 (E_RNA) where: Base-Base interactions energy: -221.073 where: short stacking energy: -118.666 Base-Backbone interact. energy: -0.747 local terms energy: -196.677219 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -393.521613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.521613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.521613 (E_RNA) where: Base-Base interactions energy: -182.736 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.842 local terms energy: -173.943954 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -360.678780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.678780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.478780 (E_RNA) where: Base-Base interactions energy: -161.455 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.604 local terms energy: -164.420072 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -936.762071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.762071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.762071 (E_RNA) where: Base-Base interactions energy: -633.850 where: short stacking energy: -309.361 Base-Backbone interact. energy: -0.151 local terms energy: -302.761285 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -92.088 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -906.960032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.960032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.960032 (E_RNA) where: Base-Base interactions energy: -579.160 where: short stacking energy: -277.232 Base-Backbone interact. energy: -0.146 local terms energy: -291.653844 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -85.420 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -833.755655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.755655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.555655 (E_RNA) where: Base-Base interactions energy: -524.302 where: short stacking energy: -245.497 Base-Backbone interact. energy: -0.439 local terms energy: -274.815071 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -860.737770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.737770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.737770 (E_RNA) where: Base-Base interactions energy: -530.810 where: short stacking energy: -252.229 Base-Backbone interact. energy: -0.396 local terms energy: -293.532010 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -86.372 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -736.150727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.150727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.150727 (E_RNA) where: Base-Base interactions energy: -453.568 where: short stacking energy: -207.461 Base-Backbone interact. energy: -1.275 local terms energy: -245.308395 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -63.063 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -626.768638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.768638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768638 (E_RNA) where: Base-Base interactions energy: -350.919 where: short stacking energy: -177.263 Base-Backbone interact. energy: -1.009 local terms energy: -238.840642 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -616.913312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.913312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.713312 (E_RNA) where: Base-Base interactions energy: -369.595 where: short stacking energy: -177.296 Base-Backbone interact. energy: 3.821 local terms energy: -216.939831 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -420.964429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.964429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.964429 (E_RNA) where: Base-Base interactions energy: -209.070 where: short stacking energy: -104.264 Base-Backbone interact. energy: 0.476 local terms energy: -176.370905 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -371.510723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.510723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.510723 (E_RNA) where: Base-Base interactions energy: -166.323 where: short stacking energy: -95.327 Base-Backbone interact. energy: -0.513 local terms energy: -168.675663 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -375.123507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.123507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.123507 (E_RNA) where: Base-Base interactions energy: -167.201 where: short stacking energy: -83.369 Base-Backbone interact. energy: -1.103 local terms energy: -170.819403 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: -36.000 (S_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: 310 Temperature: 0.900000 Total energy: -944.828807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.828807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.828807 (E_RNA) where: Base-Base interactions energy: -619.558 where: short stacking energy: -316.935 Base-Backbone interact. energy: -0.494 local terms energy: -324.777063 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -99.321 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -892.863233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.863233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.863233 (E_RNA) where: Base-Base interactions energy: -558.745 where: short stacking energy: -272.003 Base-Backbone interact. energy: -0.072 local terms energy: -298.046846 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -86.773 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -875.555391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.555391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.555391 (E_RNA) where: Base-Base interactions energy: -542.002 where: short stacking energy: -274.416 Base-Backbone interact. energy: -2.206 local terms energy: -295.346996 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -88.304 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -827.582513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.582513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.582513 (E_RNA) where: Base-Base interactions energy: -517.439 where: short stacking energy: -252.259 Base-Backbone interact. energy: -0.922 local terms energy: -273.222255 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -77.717 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -651.282033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.282033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.282033 (E_RNA) where: Base-Base interactions energy: -376.520 where: short stacking energy: -202.127 Base-Backbone interact. energy: -0.687 local terms energy: -238.075063 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -671.611202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.611202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.611202 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -198.380 Base-Backbone interact. energy: -1.922 local terms energy: -234.549485 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -650.059256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.059256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.059256 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -179.194 Base-Backbone interact. energy: -1.374 local terms energy: -241.531663 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -392.939533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.939533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.539533 (E_RNA) where: Base-Base interactions energy: -174.254 where: short stacking energy: -94.346 Base-Backbone interact. energy: 0.095 local terms energy: -186.380591 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -405.390486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.390486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.190486 (E_RNA) where: Base-Base interactions energy: -194.674 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.053 local terms energy: -176.464013 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -368.382171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.382171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.182171 (E_RNA) where: Base-Base interactions energy: -160.924 where: short stacking energy: -93.327 Base-Backbone interact. energy: -1.006 local terms energy: -172.252434 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -949.212071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.212071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.212071 (E_RNA) where: Base-Base interactions energy: -625.896 where: short stacking energy: -308.598 Base-Backbone interact. energy: 0.756 local terms energy: -324.071854 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -65.062 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -93.601 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -892.752114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.752114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.752114 (E_RNA) where: Base-Base interactions energy: -565.432 where: short stacking energy: -287.773 Base-Backbone interact. energy: -0.061 local terms energy: -291.259072 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -91.815 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -882.273173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.273173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.273173 (E_RNA) where: Base-Base interactions energy: -548.236 where: short stacking energy: -260.180 Base-Backbone interact. energy: -1.189 local terms energy: -296.847985 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -79.428 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -859.485557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.485557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.285557 (E_RNA) where: Base-Base interactions energy: -535.177 where: short stacking energy: -276.040 Base-Backbone interact. energy: -0.935 local terms energy: -289.173714 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -82.904 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -687.359996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.359996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.359996 (E_RNA) where: Base-Base interactions energy: -402.861 where: short stacking energy: -207.200 Base-Backbone interact. energy: -0.607 local terms energy: -247.891195 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -666.844864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.844864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.844864 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -188.273 Base-Backbone interact. energy: -0.814 local terms energy: -234.646771 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -650.278346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.278346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.878346 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -177.114 Base-Backbone interact. energy: -1.613 local terms energy: -223.086999 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -432.457231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.457231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.257231 (E_RNA) where: Base-Base interactions energy: -204.775 where: short stacking energy: -136.037 Base-Backbone interact. energy: 3.983 local terms energy: -197.464480 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -422.880504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.880504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.880504 (E_RNA) where: Base-Base interactions energy: -208.984 where: short stacking energy: -125.454 Base-Backbone interact. energy: 0.780 local terms energy: -178.676734 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -402.790025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.790025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.790025 (E_RNA) where: Base-Base interactions energy: -188.253 where: short stacking energy: -95.305 Base-Backbone interact. energy: -0.814 local terms energy: -177.722779 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: -36.000 (S_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: 312 Temperature: 0.900000 Total energy: -958.253877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.253877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.253877 (E_RNA) where: Base-Base interactions energy: -623.925 where: short stacking energy: -319.837 Base-Backbone interact. energy: -0.653 local terms energy: -333.675508 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -63.397 flat angles C4'-P-C4' energy: -69.153 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -96.972 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -883.428327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.428327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.428327 (E_RNA) where: Base-Base interactions energy: -551.817 where: short stacking energy: -276.294 Base-Backbone interact. energy: -0.328 local terms energy: -295.283390 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -84.407 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -869.794634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.794634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.594634 (E_RNA) where: Base-Base interactions energy: -544.107 where: short stacking energy: -268.646 Base-Backbone interact. energy: -0.217 local terms energy: -291.270616 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -850.490836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.490836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.490836 (E_RNA) where: Base-Base interactions energy: -548.168 where: short stacking energy: -270.460 Base-Backbone interact. energy: -0.144 local terms energy: -266.179282 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -82.670 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -679.206927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.206927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.206927 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -198.453 Base-Backbone interact. energy: 1.105 local terms energy: -240.885818 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -666.510783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.510783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.310783 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -202.787 Base-Backbone interact. energy: 0.742 local terms energy: -214.306404 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -702.567052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.567052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.567052 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -194.244 Base-Backbone interact. energy: -1.304 local terms energy: -247.133508 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -422.812020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.812020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.812020 (E_RNA) where: Base-Base interactions energy: -189.776 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.913 local terms energy: -196.122206 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -374.769883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.769883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.769883 (E_RNA) where: Base-Base interactions energy: -168.405 where: short stacking energy: -105.436 Base-Backbone interact. energy: -0.660 local terms energy: -169.704524 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -378.304366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.304366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.104366 (E_RNA) where: Base-Base interactions energy: -182.430 where: short stacking energy: -100.892 Base-Backbone interact. energy: -2.140 local terms energy: -159.533935 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -11.767 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -957.580817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.580817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.580817 (E_RNA) where: Base-Base interactions energy: -644.696 where: short stacking energy: -323.693 Base-Backbone interact. energy: -0.389 local terms energy: -312.496224 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -97.376 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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -884.706863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.706863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.706863 (E_RNA) where: Base-Base interactions energy: -556.839 where: short stacking energy: -266.990 Base-Backbone interact. energy: 0.184 local terms energy: -292.052320 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -74.854 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -877.766409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.766409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.766409 (E_RNA) where: Base-Base interactions energy: -549.374 where: short stacking energy: -263.921 Base-Backbone interact. energy: 0.694 local terms energy: -293.086265 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -833.091182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.091182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.091182 (E_RNA) where: Base-Base interactions energy: -520.098 where: short stacking energy: -249.477 Base-Backbone interact. energy: 0.793 local terms energy: -277.786467 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -73.898 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -672.046490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.046490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.046490 (E_RNA) where: Base-Base interactions energy: -399.162 where: short stacking energy: -197.467 Base-Backbone interact. energy: -0.473 local terms energy: -236.411487 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -710.843135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.843135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.843135 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -215.510 Base-Backbone interact. energy: -0.847 local terms energy: -241.518723 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -633.575014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.575014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.575014 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -180.954 Base-Backbone interact. energy: -0.573 local terms energy: -197.012735 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -407.610245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.610245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.610245 (E_RNA) where: Base-Base interactions energy: -180.264 where: short stacking energy: -104.013 Base-Backbone interact. energy: -0.260 local terms energy: -191.086264 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -394.698399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.698399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.698399 (E_RNA) where: Base-Base interactions energy: -191.044 where: short stacking energy: -79.627 Base-Backbone interact. energy: -1.529 local terms energy: -166.124788 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -366.145080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.145080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.945080 (E_RNA) where: Base-Base interactions energy: -167.892 where: short stacking energy: -96.596 Base-Backbone interact. energy: 0.483 local terms energy: -164.536720 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -952.357362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.357362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.357362 (E_RNA) where: Base-Base interactions energy: -640.188 where: short stacking energy: -324.546 Base-Backbone interact. energy: -0.567 local terms energy: -311.602119 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -98.895 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -892.392348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.392348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.192348 (E_RNA) where: Base-Base interactions energy: -559.978 where: short stacking energy: -266.581 Base-Backbone interact. energy: -0.258 local terms energy: -297.956314 where: bonds (distance) C4'-P energy: -57.407 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -81.980 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -837.416612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.416612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.416612 (E_RNA) where: Base-Base interactions energy: -525.954 where: short stacking energy: -263.120 Base-Backbone interact. energy: 3.500 local terms energy: -278.962362 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -78.196 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -841.433231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.433231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.433231 (E_RNA) where: Base-Base interactions energy: -519.510 where: short stacking energy: -246.117 Base-Backbone interact. energy: 0.182 local terms energy: -286.105231 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -64.590 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -72.339 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -716.141887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.141887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.141887 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -207.136 Base-Backbone interact. energy: -0.698 local terms energy: -259.829557 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -640.991919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.991919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.791919 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -186.547 Base-Backbone interact. energy: 0.667 local terms energy: -239.051039 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: -34.200 (S_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: 314 Temperature: 1.200000 Total energy: -641.012506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.012506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.812506 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -181.483 Base-Backbone interact. energy: -2.965 local terms energy: -224.574590 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -442.601950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.601950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.601950 (E_RNA) where: Base-Base interactions energy: -198.224 where: short stacking energy: -129.986 Base-Backbone interact. energy: -1.518 local terms energy: -206.860115 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -388.306918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.306918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.306918 (E_RNA) where: Base-Base interactions energy: -173.538 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.585 local terms energy: -178.184000 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -360.615950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.615950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.415950 (E_RNA) where: Base-Base interactions energy: -172.348 where: short stacking energy: -106.442 Base-Backbone interact. energy: 1.213 local terms energy: -155.280400 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -954.127308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.127308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.127308 (E_RNA) where: Base-Base interactions energy: -643.502 where: short stacking energy: -318.136 Base-Backbone interact. energy: -0.484 local terms energy: -310.140984 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -101.044 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -929.015770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.015770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.015770 (E_RNA) where: Base-Base interactions energy: -598.142 where: short stacking energy: -295.940 Base-Backbone interact. energy: 1.319 local terms energy: -296.192683 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -85.618 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -896.228719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.228719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.028719 (E_RNA) where: Base-Base interactions energy: -571.980 where: short stacking energy: -263.953 Base-Backbone interact. energy: -0.849 local terms energy: -289.199697 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -77.024 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -838.121964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.121964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.121964 (E_RNA) where: Base-Base interactions energy: -536.317 where: short stacking energy: -255.792 Base-Backbone interact. energy: -0.221 local terms energy: -265.583794 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -79.981 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -706.136489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.136489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.136489 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -210.169 Base-Backbone interact. energy: -0.764 local terms energy: -246.029431 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -58.841 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -621.440012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.440012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.440012 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -158.583 Base-Backbone interact. energy: -3.038 local terms energy: -229.833965 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -585.568230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.568230 (E_RNA) where: Base-Base interactions energy: -357.690 where: short stacking energy: -173.821 Base-Backbone interact. energy: -1.138 local terms energy: -190.740250 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -407.608181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.608181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.408181 (E_RNA) where: Base-Base interactions energy: -187.830 where: short stacking energy: -115.838 Base-Backbone interact. energy: -1.217 local terms energy: -184.361129 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -383.948543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.948543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.948543 (E_RNA) where: Base-Base interactions energy: -156.931 where: short stacking energy: -97.418 Base-Backbone interact. energy: -1.494 local terms energy: -189.524036 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -360.174878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.174878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.174878 (E_RNA) where: Base-Base interactions energy: -160.689 where: short stacking energy: -89.770 Base-Backbone interact. energy: 4.162 local terms energy: -167.647902 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: -36.000 (S_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: 316 Temperature: 0.900000 Total energy: -933.997488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.997488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.997488 (E_RNA) where: Base-Base interactions energy: -641.485 where: short stacking energy: -312.664 Base-Backbone interact. energy: -1.868 local terms energy: -290.644306 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -66.569 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -92.131 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -915.279909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.279909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.279909 (E_RNA) where: Base-Base interactions energy: -583.414 where: short stacking energy: -270.795 Base-Backbone interact. energy: -1.677 local terms energy: -294.188095 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -86.686 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -891.608389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.608389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.408389 (E_RNA) where: Base-Base interactions energy: -558.349 where: short stacking energy: -267.098 Base-Backbone interact. energy: -0.462 local terms energy: -298.597801 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -90.401 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -854.376013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.376013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.376013 (E_RNA) where: Base-Base interactions energy: -541.143 where: short stacking energy: -267.541 Base-Backbone interact. energy: -0.331 local terms energy: -276.901904 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -78.626 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -705.756415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.756415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.556415 (E_RNA) where: Base-Base interactions energy: -426.284 where: short stacking energy: -200.899 Base-Backbone interact. energy: -0.924 local terms energy: -244.347565 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: -34.200 (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: 316 Temperature: 1.150000 Total energy: -598.837054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.637054 (E_RNA) where: Base-Base interactions energy: -350.834 where: short stacking energy: -167.910 Base-Backbone interact. energy: 2.100 local terms energy: -215.902540 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: -34.200 (S_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: 316 Temperature: 1.200000 Total energy: -524.759876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.759876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559876 (E_RNA) where: Base-Base interactions energy: -286.923 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.422 local terms energy: -203.215218 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -403.225380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.225380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.225380 (E_RNA) where: Base-Base interactions energy: -178.751 where: short stacking energy: -102.936 Base-Backbone interact. energy: 0.220 local terms energy: -188.694291 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -386.103802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.103802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.903802 (E_RNA) where: Base-Base interactions energy: -177.228 where: short stacking energy: -94.322 Base-Backbone interact. energy: 0.835 local terms energy: -175.510660 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -365.156688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.156688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.956688 (E_RNA) where: Base-Base interactions energy: -160.731 where: short stacking energy: -92.332 Base-Backbone interact. energy: -2.808 local terms energy: -167.417865 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -944.262091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.262091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.262091 (E_RNA) where: Base-Base interactions energy: -637.093 where: short stacking energy: -312.675 Base-Backbone interact. energy: 1.372 local terms energy: -308.541553 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -98.978 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -902.808771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.808771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.808771 (E_RNA) where: Base-Base interactions energy: -562.750 where: short stacking energy: -271.672 Base-Backbone interact. energy: 0.438 local terms energy: -304.496671 where: bonds (distance) C4'-P energy: -58.726 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -80.478 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -881.918801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.918801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.918801 (E_RNA) where: Base-Base interactions energy: -555.471 where: short stacking energy: -269.291 Base-Backbone interact. energy: 0.127 local terms energy: -290.574427 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -83.987 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -848.866920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.866920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.466920 (E_RNA) where: Base-Base interactions energy: -542.831 where: short stacking energy: -276.148 Base-Backbone interact. energy: -0.608 local terms energy: -273.027589 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -80.951 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -691.776655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.776655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.776655 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -194.535 Base-Backbone interact. energy: -0.530 local terms energy: -235.575746 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -58.455 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -632.449876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.449876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249876 (E_RNA) where: Base-Base interactions energy: -383.444 where: short stacking energy: -176.855 Base-Backbone interact. energy: -1.776 local terms energy: -213.030691 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: -34.200 (S_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: 317 Temperature: 1.200000 Total energy: -522.851299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.851299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.851299 (E_RNA) where: Base-Base interactions energy: -286.833 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.470 local terms energy: -199.548901 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -421.582697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.582697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.382697 (E_RNA) where: Base-Base interactions energy: -212.237 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.020 local terms energy: -175.126271 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -373.600675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.600675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.600675 (E_RNA) where: Base-Base interactions energy: -164.853 where: short stacking energy: -98.218 Base-Backbone interact. energy: 0.056 local terms energy: -172.803811 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -382.504002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.504002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.304002 (E_RNA) where: Base-Base interactions energy: -178.889 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.718 local terms energy: -168.696623 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -949.397995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.397995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.397995 (E_RNA) where: Base-Base interactions energy: -627.034 where: short stacking energy: -310.874 Base-Backbone interact. energy: -0.467 local terms energy: -321.897152 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -97.860 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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -879.193698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.193698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.993698 (E_RNA) where: Base-Base interactions energy: -557.621 where: short stacking energy: -268.466 Base-Backbone interact. energy: -0.598 local terms energy: -286.775027 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -63.746 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -80.628 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -885.293288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.293288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.293288 (E_RNA) where: Base-Base interactions energy: -548.868 where: short stacking energy: -275.278 Base-Backbone interact. energy: 0.384 local terms energy: -300.809259 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -92.900 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -830.097921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.097921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.097921 (E_RNA) where: Base-Base interactions energy: -520.780 where: short stacking energy: -251.478 Base-Backbone interact. energy: -0.487 local terms energy: -272.830461 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -80.896 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -698.677754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.677754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.477754 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -202.886 Base-Backbone interact. energy: -1.247 local terms energy: -259.682992 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -64.942 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: -34.200 (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: 318 Temperature: 1.150000 Total energy: -642.751918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.751918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.751918 (E_RNA) where: Base-Base interactions energy: -371.467 where: short stacking energy: -180.333 Base-Backbone interact. energy: 1.745 local terms energy: -237.030272 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -604.868762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.668762 (E_RNA) where: Base-Base interactions energy: -352.275 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.932 local terms energy: -217.461842 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -460.284640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.284640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.284640 (E_RNA) where: Base-Base interactions energy: -246.755 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.792 local terms energy: -176.737336 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -422.540821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.540821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.140821 (E_RNA) where: Base-Base interactions energy: -230.756 where: short stacking energy: -103.412 Base-Backbone interact. energy: 0.052 local terms energy: -159.436797 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: -32.400 (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: 318 Temperature: 1.350000 Total energy: -365.645406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.645406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.445406 (E_RNA) where: Base-Base interactions energy: -164.054 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.352 local terms energy: -167.040115 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -950.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.264887 (E_RNA) where: Base-Base interactions energy: -628.272 where: short stacking energy: -308.792 Base-Backbone interact. energy: -0.517 local terms energy: -321.476365 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -102.772 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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -912.190084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.190084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.190084 (E_RNA) where: Base-Base interactions energy: -561.842 where: short stacking energy: -285.681 Base-Backbone interact. energy: -0.023 local terms energy: -314.325154 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -95.183 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -883.355868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.355868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.155868 (E_RNA) where: Base-Base interactions energy: -555.937 where: short stacking energy: -267.049 Base-Backbone interact. energy: 0.679 local terms energy: -293.898304 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -84.040 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -816.543935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.543935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.143935 (E_RNA) where: Base-Base interactions energy: -512.291 where: short stacking energy: -236.915 Base-Backbone interact. energy: -1.503 local terms energy: -270.350130 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -721.344484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.344484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.344484 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -208.017 Base-Backbone interact. energy: -0.597 local terms energy: -254.235024 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -672.023884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.023884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.023884 (E_RNA) where: Base-Base interactions energy: -404.134 where: short stacking energy: -203.812 Base-Backbone interact. energy: -0.731 local terms energy: -231.158714 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -644.901656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.901656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.701656 (E_RNA) where: Base-Base interactions energy: -389.929 where: short stacking energy: -185.569 Base-Backbone interact. energy: -0.978 local terms energy: -219.794631 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -435.585820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.585820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.585820 (E_RNA) where: Base-Base interactions energy: -211.156 where: short stacking energy: -109.106 Base-Backbone interact. energy: 5.395 local terms energy: -193.824986 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -408.577316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.577316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.977316 (E_RNA) where: Base-Base interactions energy: -183.169 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.872 local terms energy: -193.937044 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -372.997723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.997723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.997723 (E_RNA) where: Base-Base interactions energy: -177.541 where: short stacking energy: -90.514 Base-Backbone interact. energy: 1.060 local terms energy: -160.516601 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: -36.000 (S_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: 320 Temperature: 0.900000 Total energy: -938.522058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.522058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.522058 (E_RNA) where: Base-Base interactions energy: -614.142 where: short stacking energy: -313.433 Base-Backbone interact. energy: -0.295 local terms energy: -324.085128 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -68.359 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -95.758 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -903.132201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.132201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.132201 (E_RNA) where: Base-Base interactions energy: -573.825 where: short stacking energy: -273.956 Base-Backbone interact. energy: -0.293 local terms energy: -293.014603 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -94.144 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -869.308900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.308900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.308900 (E_RNA) where: Base-Base interactions energy: -561.411 where: short stacking energy: -273.790 Base-Backbone interact. energy: -1.489 local terms energy: -270.409290 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -830.237804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.237804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.237804 (E_RNA) where: Base-Base interactions energy: -519.849 where: short stacking energy: -251.507 Base-Backbone interact. energy: -0.306 local terms energy: -274.082049 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -768.495708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.495708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.495708 (E_RNA) where: Base-Base interactions energy: -482.380 where: short stacking energy: -227.739 Base-Backbone interact. energy: 0.825 local terms energy: -250.940794 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -698.565178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.565178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.565178 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -208.790 Base-Backbone interact. energy: 0.880 local terms energy: -232.047731 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -639.297576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.297576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.297576 (E_RNA) where: Base-Base interactions energy: -389.949 where: short stacking energy: -189.700 Base-Backbone interact. energy: 1.201 local terms energy: -214.549701 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -469.006966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.006966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.806966 (E_RNA) where: Base-Base interactions energy: -244.791 where: short stacking energy: -115.450 Base-Backbone interact. energy: 0.650 local terms energy: -190.665966 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -418.573430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.573430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.573430 (E_RNA) where: Base-Base interactions energy: -219.801 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.446 local terms energy: -162.326553 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -386.791588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.791588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.791588 (E_RNA) where: Base-Base interactions energy: -186.291 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.187 local terms energy: -164.312982 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: -36.000 (S_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: 321 Temperature: 0.900000 Total energy: -954.130691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.130691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.130691 (E_RNA) where: Base-Base interactions energy: -636.479 where: short stacking energy: -306.579 Base-Backbone interact. energy: -1.609 local terms energy: -316.042561 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -66.675 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -96.047 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -897.138405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.138405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.138405 (E_RNA) where: Base-Base interactions energy: -570.850 where: short stacking energy: -272.080 Base-Backbone interact. energy: -0.262 local terms energy: -290.026840 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -83.972 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -884.467463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.467463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.467463 (E_RNA) where: Base-Base interactions energy: -550.655 where: short stacking energy: -262.468 Base-Backbone interact. energy: -0.343 local terms energy: -297.469992 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -62.215 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -843.874404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.874404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.874404 (E_RNA) where: Base-Base interactions energy: -532.052 where: short stacking energy: -262.205 Base-Backbone interact. energy: -0.656 local terms energy: -275.166588 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -77.696 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -783.873675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.873675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.873675 (E_RNA) where: Base-Base interactions energy: -493.814 where: short stacking energy: -246.238 Base-Backbone interact. energy: -0.663 local terms energy: -253.396561 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -660.120302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.120302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.720302 (E_RNA) where: Base-Base interactions energy: -399.780 where: short stacking energy: -195.748 Base-Backbone interact. energy: 1.760 local terms energy: -229.700023 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -683.666143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.666143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.666143 (E_RNA) where: Base-Base interactions energy: -413.239 where: short stacking energy: -181.476 Base-Backbone interact. energy: -0.523 local terms energy: -233.903513 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -426.919382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.919382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.719382 (E_RNA) where: Base-Base interactions energy: -220.172 where: short stacking energy: -109.731 Base-Backbone interact. energy: -0.883 local terms energy: -171.664948 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -407.958452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.958452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.958452 (E_RNA) where: Base-Base interactions energy: -174.078 where: short stacking energy: -112.139 Base-Backbone interact. energy: -0.660 local terms energy: -197.220638 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -368.401043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.401043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.401043 (E_RNA) where: Base-Base interactions energy: -159.313 where: short stacking energy: -86.100 Base-Backbone interact. energy: -1.151 local terms energy: -171.936461 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: -36.000 (S_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: 322 Temperature: 0.900000 Total energy: -946.818139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.818139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.818139 (E_RNA) where: Base-Base interactions energy: -637.885 where: short stacking energy: -311.974 Base-Backbone interact. energy: -0.849 local terms energy: -308.083979 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -92.878 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -891.552575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.552575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.552575 (E_RNA) where: Base-Base interactions energy: -566.062 where: short stacking energy: -272.809 Base-Backbone interact. energy: 1.131 local terms energy: -290.621932 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -76.809 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -875.320751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.320751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.320751 (E_RNA) where: Base-Base interactions energy: -553.847 where: short stacking energy: -267.364 Base-Backbone interact. energy: -0.827 local terms energy: -284.647316 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -77.808 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -836.901715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.901715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.901715 (E_RNA) where: Base-Base interactions energy: -532.530 where: short stacking energy: -262.818 Base-Backbone interact. energy: -0.282 local terms energy: -268.089916 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -86.510 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -788.562944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.562944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.562944 (E_RNA) where: Base-Base interactions energy: -493.867 where: short stacking energy: -241.903 Base-Backbone interact. energy: -1.382 local terms energy: -257.314606 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -676.283331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.283331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.283331 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -203.809 Base-Backbone interact. energy: 2.575 local terms energy: -221.280176 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -664.605515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.605515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.605515 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -178.752 Base-Backbone interact. energy: -0.893 local terms energy: -230.841692 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -412.671228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.671228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.271228 (E_RNA) where: Base-Base interactions energy: -179.172 where: short stacking energy: -105.322 Base-Backbone interact. energy: -0.643 local terms energy: -200.456470 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -382.191712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.191712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.191712 (E_RNA) where: Base-Base interactions energy: -159.845 where: short stacking energy: -86.481 Base-Backbone interact. energy: -0.705 local terms energy: -185.640930 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -384.781528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.781528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.581528 (E_RNA) where: Base-Base interactions energy: -181.401 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.548 local terms energy: -168.632278 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -951.073813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.073813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.073813 (E_RNA) where: Base-Base interactions energy: -634.349 where: short stacking energy: -327.716 Base-Backbone interact. energy: 2.069 local terms energy: -318.794000 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -68.823 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -96.070 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -902.073397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.073397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.873397 (E_RNA) where: Base-Base interactions energy: -590.332 where: short stacking energy: -277.798 Base-Backbone interact. energy: -0.615 local terms energy: -276.926175 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -75.521 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -894.436708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.436708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.436708 (E_RNA) where: Base-Base interactions energy: -559.951 where: short stacking energy: -260.920 Base-Backbone interact. energy: -0.037 local terms energy: -298.448479 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -84.723 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -819.599860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.599860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.599860 (E_RNA) where: Base-Base interactions energy: -520.490 where: short stacking energy: -254.695 Base-Backbone interact. energy: 0.838 local terms energy: -263.947702 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -79.250 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -762.535511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.535511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.535511 (E_RNA) where: Base-Base interactions energy: -469.851 where: short stacking energy: -233.151 Base-Backbone interact. energy: -0.204 local terms energy: -256.479675 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -67.416 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -687.915271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.915271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.915271 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -185.458 Base-Backbone interact. energy: -1.113 local terms energy: -239.748364 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -629.568336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.568336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568336 (E_RNA) where: Base-Base interactions energy: -373.863 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.289 local terms energy: -219.415507 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -392.666108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.666108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.266108 (E_RNA) where: Base-Base interactions energy: -187.442 where: short stacking energy: -109.365 Base-Backbone interact. energy: 0.522 local terms energy: -173.345279 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -403.116222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.116222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.116222 (E_RNA) where: Base-Base interactions energy: -192.826 where: short stacking energy: -99.241 Base-Backbone interact. energy: -0.592 local terms energy: -173.698138 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -367.020355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.020355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.020355 (E_RNA) where: Base-Base interactions energy: -165.761 where: short stacking energy: -88.124 Base-Backbone interact. energy: -0.741 local terms energy: -164.518231 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: -36.000 (S_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: 324 Temperature: 0.900000 Total energy: -949.359353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.359353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.359353 (E_RNA) where: Base-Base interactions energy: -629.957 where: short stacking energy: -319.981 Base-Backbone interact. energy: -1.242 local terms energy: -318.160272 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -100.236 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -921.693166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.693166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.693166 (E_RNA) where: Base-Base interactions energy: -590.298 where: short stacking energy: -281.833 Base-Backbone interact. energy: -0.242 local terms energy: -295.152810 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -86.972 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -873.853810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.853810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.653810 (E_RNA) where: Base-Base interactions energy: -566.935 where: short stacking energy: -275.500 Base-Backbone interact. energy: 2.326 local terms energy: -275.044440 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -79.564 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -835.235045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.235045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.235045 (E_RNA) where: Base-Base interactions energy: -523.712 where: short stacking energy: -236.789 Base-Backbone interact. energy: -0.956 local terms energy: -274.567028 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -62.333 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -759.652340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.652340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.452340 (E_RNA) where: Base-Base interactions energy: -462.705 where: short stacking energy: -230.249 Base-Backbone interact. energy: -0.650 local terms energy: -262.096882 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -641.388722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.388722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188722 (E_RNA) where: Base-Base interactions energy: -373.559 where: short stacking energy: -187.414 Base-Backbone interact. energy: -0.797 local terms energy: -232.832213 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -654.684262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.684262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.684262 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -185.894 Base-Backbone interact. energy: -0.203 local terms energy: -216.621085 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -385.731616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.731616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.731616 (E_RNA) where: Base-Base interactions energy: -174.163 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.516 local terms energy: -175.052767 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -6.324 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -377.201597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.201597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.801597 (E_RNA) where: Base-Base interactions energy: -156.960 where: short stacking energy: -102.429 Base-Backbone interact. energy: -0.770 local terms energy: -187.070786 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: -32.400 (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: 324 Temperature: 1.350000 Total energy: -393.043686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.043686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.843686 (E_RNA) where: Base-Base interactions energy: -170.736 where: short stacking energy: -97.023 Base-Backbone interact. energy: -1.647 local terms energy: -186.461002 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -953.237091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.237091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.237091 (E_RNA) where: Base-Base interactions energy: -635.416 where: short stacking energy: -305.313 Base-Backbone interact. energy: -0.640 local terms energy: -317.180507 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -50.166 tors. eta vs tors. theta energy: -93.868 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -921.857211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.857211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.857211 (E_RNA) where: Base-Base interactions energy: -587.889 where: short stacking energy: -277.919 Base-Backbone interact. energy: -0.205 local terms energy: -297.763456 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -84.957 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -901.803751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.803751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.803751 (E_RNA) where: Base-Base interactions energy: -568.094 where: short stacking energy: -273.965 Base-Backbone interact. energy: -1.098 local terms energy: -296.612150 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -89.706 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -835.712990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.712990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.512990 (E_RNA) where: Base-Base interactions energy: -517.363 where: short stacking energy: -255.414 Base-Backbone interact. energy: -0.377 local terms energy: -283.772722 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -73.264 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -755.457294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.457294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.457294 (E_RNA) where: Base-Base interactions energy: -466.281 where: short stacking energy: -219.158 Base-Backbone interact. energy: 0.550 local terms energy: -253.725640 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -71.695 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -671.994246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.994246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.794246 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -181.279 Base-Backbone interact. energy: -0.845 local terms energy: -239.758750 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: -34.200 (S_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: -647.559300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.559300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.559300 (E_RNA) where: Base-Base interactions energy: -365.887 where: short stacking energy: -182.602 Base-Backbone interact. energy: -1.205 local terms energy: -244.467488 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -421.541021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.541021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.541021 (E_RNA) where: Base-Base interactions energy: -209.648 where: short stacking energy: -131.852 Base-Backbone interact. energy: 8.403 local terms energy: -184.295880 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -10.648 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -384.520980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.520980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.520980 (E_RNA) where: Base-Base interactions energy: -163.970 where: short stacking energy: -106.577 Base-Backbone interact. energy: 0.712 local terms energy: -185.263389 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -363.951543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.951543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.751543 (E_RNA) where: Base-Base interactions energy: -164.264 where: short stacking energy: -89.908 Base-Backbone interact. energy: 0.331 local terms energy: -165.818588 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -936.556455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.556455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.556455 (E_RNA) where: Base-Base interactions energy: -590.663 where: short stacking energy: -288.015 Base-Backbone interact. energy: -0.893 local terms energy: -309.000044 where: bonds (distance) C4'-P energy: -61.332 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -88.835 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -920.643681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.643681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.643681 (E_RNA) where: Base-Base interactions energy: -601.404 where: short stacking energy: -300.771 Base-Backbone interact. energy: -0.195 local terms energy: -319.044705 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -101.745 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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -888.069578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.069578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.869578 (E_RNA) where: Base-Base interactions energy: -555.175 where: short stacking energy: -285.026 Base-Backbone interact. energy: 2.725 local terms energy: -301.418977 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -831.592760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.592760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.192760 (E_RNA) where: Base-Base interactions energy: -520.869 where: short stacking energy: -261.937 Base-Backbone interact. energy: 0.200 local terms energy: -278.523309 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -76.398 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -768.600012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.600012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.600012 (E_RNA) where: Base-Base interactions energy: -467.537 where: short stacking energy: -211.229 Base-Backbone interact. energy: -0.280 local terms energy: -264.783515 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -667.710657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.710657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.710657 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -199.521 Base-Backbone interact. energy: 2.958 local terms energy: -220.858310 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -645.674491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.674491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.474491 (E_RNA) where: Base-Base interactions energy: -376.299 where: short stacking energy: -182.084 Base-Backbone interact. energy: 1.286 local terms energy: -236.460943 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -419.597997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.597997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.597997 (E_RNA) where: Base-Base interactions energy: -196.971 where: short stacking energy: -111.598 Base-Backbone interact. energy: 1.997 local terms energy: -188.623666 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -388.018522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.018522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.818522 (E_RNA) where: Base-Base interactions energy: -180.713 where: short stacking energy: -97.624 Base-Backbone interact. energy: 0.531 local terms energy: -173.636240 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -364.004019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.004019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.004019 (E_RNA) where: Base-Base interactions energy: -173.151 where: short stacking energy: -94.388 Base-Backbone interact. energy: 1.304 local terms energy: -156.157623 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: -36.000 (S_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: 327 Temperature: 0.900000 Total energy: -925.807815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.807815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.807815 (E_RNA) where: Base-Base interactions energy: -589.945 where: short stacking energy: -281.488 Base-Backbone interact. energy: -1.119 local terms energy: -298.744446 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -85.259 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -912.682337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.682337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.682337 (E_RNA) where: Base-Base interactions energy: -572.548 where: short stacking energy: -292.117 Base-Backbone interact. energy: -0.251 local terms energy: -303.883586 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -50.554 tors. eta vs tors. theta energy: -88.570 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -921.449668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.449668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.449668 (E_RNA) where: Base-Base interactions energy: -609.734 where: short stacking energy: -293.414 Base-Backbone interact. energy: 0.905 local terms energy: -312.619923 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -98.602 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -833.534564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.534564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.534564 (E_RNA) where: Base-Base interactions energy: -514.271 where: short stacking energy: -252.276 Base-Backbone interact. energy: 1.892 local terms energy: -285.155258 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -80.158 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -768.204264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.204264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.604264 (E_RNA) where: Base-Base interactions energy: -484.360 where: short stacking energy: -229.725 Base-Backbone interact. energy: -0.597 local terms energy: -252.647154 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -701.329133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.329133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.329133 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -201.442 Base-Backbone interact. energy: -0.926 local terms energy: -246.363369 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -617.456604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.456604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.056604 (E_RNA) where: Base-Base interactions energy: -359.671 where: short stacking energy: -164.354 Base-Backbone interact. energy: 3.304 local terms energy: -228.689126 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -423.888148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.888148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688148 (E_RNA) where: Base-Base interactions energy: -194.442 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.102 local terms energy: -195.144049 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -360.106774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.106774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.906774 (E_RNA) where: Base-Base interactions energy: -158.093 where: short stacking energy: -92.084 Base-Backbone interact. energy: 1.673 local terms energy: -169.486397 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -348.009689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.009689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.809689 (E_RNA) where: Base-Base interactions energy: -153.696 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.094 local terms energy: -160.019023 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -924.105368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.105368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.905368 (E_RNA) where: Base-Base interactions energy: -579.362 where: short stacking energy: -281.849 Base-Backbone interact. energy: -0.546 local terms energy: -309.997506 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -66.640 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -92.155 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -923.548083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.548083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.548083 (E_RNA) where: Base-Base interactions energy: -586.565 where: short stacking energy: -280.827 Base-Backbone interact. energy: -1.357 local terms energy: -299.626439 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -87.007 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -906.532137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.532137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.532137 (E_RNA) where: Base-Base interactions energy: -608.229 where: short stacking energy: -305.176 Base-Backbone interact. energy: -0.299 local terms energy: -298.003812 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -95.226 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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -807.280893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.280893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.280893 (E_RNA) where: Base-Base interactions energy: -508.924 where: short stacking energy: -226.336 Base-Backbone interact. energy: 2.126 local terms energy: -264.482536 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -61.494 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -69.356 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -745.695017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.695017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.295017 (E_RNA) where: Base-Base interactions energy: -453.123 where: short stacking energy: -205.145 Base-Backbone interact. energy: 2.083 local terms energy: -262.254936 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -668.016363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.016363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.016363 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -182.721 Base-Backbone interact. energy: -0.697 local terms energy: -238.484679 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -664.036668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.036668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.836668 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -193.298 Base-Backbone interact. energy: 0.995 local terms energy: -228.019785 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -433.650733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.650733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.450733 (E_RNA) where: Base-Base interactions energy: -228.471 where: short stacking energy: -114.994 Base-Backbone interact. energy: -1.147 local terms energy: -169.832668 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -374.379620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.379620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.179620 (E_RNA) where: Base-Base interactions energy: -177.154 where: short stacking energy: -102.711 Base-Backbone interact. energy: -1.048 local terms energy: -161.978002 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: -34.200 (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: 328 Temperature: 1.350000 Total energy: -339.842852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.842852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.442852 (E_RNA) where: Base-Base interactions energy: -131.755 where: short stacking energy: -75.450 Base-Backbone interact. energy: -1.121 local terms energy: -174.566525 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -930.332703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.332703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.332703 (E_RNA) where: Base-Base interactions energy: -588.824 where: short stacking energy: -286.940 Base-Backbone interact. energy: -0.945 local terms energy: -304.563004 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -91.544 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -931.904626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.904626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.904626 (E_RNA) where: Base-Base interactions energy: -631.124 where: short stacking energy: -317.075 Base-Backbone interact. energy: -0.237 local terms energy: -300.543126 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -93.854 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -888.880523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.880523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.880523 (E_RNA) where: Base-Base interactions energy: -572.001 where: short stacking energy: -254.321 Base-Backbone interact. energy: -0.685 local terms energy: -280.195015 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -78.606 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -790.237513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.237513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.237513 (E_RNA) where: Base-Base interactions energy: -507.646 where: short stacking energy: -236.827 Base-Backbone interact. energy: -0.303 local terms energy: -246.288043 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -809.432463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.432463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.432463 (E_RNA) where: Base-Base interactions energy: -505.640 where: short stacking energy: -243.767 Base-Backbone interact. energy: 1.590 local terms energy: -269.382528 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -82.445 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -678.206318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.206318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.206318 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -196.427 Base-Backbone interact. energy: 0.968 local terms energy: -233.699923 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -658.920083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.920083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.920083 (E_RNA) where: Base-Base interactions energy: -378.252 where: short stacking energy: -179.916 Base-Backbone interact. energy: 0.725 local terms energy: -245.393215 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -451.464650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.464650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.464650 (E_RNA) where: Base-Base interactions energy: -230.917 where: short stacking energy: -118.744 Base-Backbone interact. energy: 2.864 local terms energy: -187.411939 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -378.996462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.996462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.996462 (E_RNA) where: Base-Base interactions energy: -161.826 where: short stacking energy: -105.802 Base-Backbone interact. energy: 0.312 local terms energy: -181.482696 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -354.286057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.286057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.286057 (E_RNA) where: Base-Base interactions energy: -155.695 where: short stacking energy: -79.811 Base-Backbone interact. energy: 3.535 local terms energy: -166.126343 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: -36.000 (S_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: 330 Temperature: 0.900000 Total energy: -951.295864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.295864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.295864 (E_RNA) where: Base-Base interactions energy: -634.163 where: short stacking energy: -312.626 Base-Backbone interact. energy: -1.121 local terms energy: -316.012232 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -104.080 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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -915.442843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.442843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.442843 (E_RNA) where: Base-Base interactions energy: -575.707 where: short stacking energy: -273.085 Base-Backbone interact. energy: -1.023 local terms energy: -302.713134 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -885.658007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.658007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.658007 (E_RNA) where: Base-Base interactions energy: -568.134 where: short stacking energy: -271.306 Base-Backbone interact. energy: -0.504 local terms energy: -281.020007 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -86.203 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -779.809077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.809077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.609077 (E_RNA) where: Base-Base interactions energy: -493.695 where: short stacking energy: -218.359 Base-Backbone interact. energy: 0.006 local terms energy: -251.920004 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -64.417 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -788.974236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.974236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.974236 (E_RNA) where: Base-Base interactions energy: -500.862 where: short stacking energy: -241.574 Base-Backbone interact. energy: -1.420 local terms energy: -250.692442 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -714.970174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.970174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.970174 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -207.212 Base-Backbone interact. energy: 1.611 local terms energy: -244.822513 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -57.894 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -646.079381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.079381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.079381 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.169 local terms energy: -224.043761 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -477.278210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.278210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.878210 (E_RNA) where: Base-Base interactions energy: -251.587 where: short stacking energy: -138.429 Base-Backbone interact. energy: 1.944 local terms energy: -195.234772 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -375.678776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.678776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.478776 (E_RNA) where: Base-Base interactions energy: -185.306 where: short stacking energy: -112.784 Base-Backbone interact. energy: 2.126 local terms energy: -158.298007 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -10.228 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -392.674510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.674510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.674510 (E_RNA) where: Base-Base interactions energy: -187.540 where: short stacking energy: -102.563 Base-Backbone interact. energy: -0.554 local terms energy: -168.579983 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: -36.000 (S_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: 331 Temperature: 0.900000 Total energy: -954.991099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.991099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.991099 (E_RNA) where: Base-Base interactions energy: -633.566 where: short stacking energy: -315.223 Base-Backbone interact. energy: -0.902 local terms energy: -320.522666 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -99.195 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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -916.816714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.816714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.816714 (E_RNA) where: Base-Base interactions energy: -578.017 where: short stacking energy: -287.445 Base-Backbone interact. energy: -0.726 local terms energy: -302.073502 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -89.092 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -891.008954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.008954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.008954 (E_RNA) where: Base-Base interactions energy: -565.848 where: short stacking energy: -286.377 Base-Backbone interact. energy: -0.965 local terms energy: -288.195932 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -92.306 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -827.071427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.071427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.071427 (E_RNA) where: Base-Base interactions energy: -533.257 where: short stacking energy: -253.683 Base-Backbone interact. energy: -0.158 local terms energy: -257.657307 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -744.326054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.326054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.326054 (E_RNA) where: Base-Base interactions energy: -472.204 where: short stacking energy: -222.693 Base-Backbone interact. energy: -1.037 local terms energy: -235.084291 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -719.157632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.157632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.957632 (E_RNA) where: Base-Base interactions energy: -448.770 where: short stacking energy: -210.982 Base-Backbone interact. energy: 0.256 local terms energy: -236.443378 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: -34.200 (S_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: -621.057816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.057816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.857816 (E_RNA) where: Base-Base interactions energy: -363.781 where: short stacking energy: -182.307 Base-Backbone interact. energy: -0.554 local terms energy: -222.522431 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -498.836002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.836002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.636002 (E_RNA) where: Base-Base interactions energy: -280.936 where: short stacking energy: -122.802 Base-Backbone interact. energy: 0.902 local terms energy: -184.602132 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -443.439563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.439563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.239563 (E_RNA) where: Base-Base interactions energy: -203.736 where: short stacking energy: -107.197 Base-Backbone interact. energy: -1.346 local terms energy: -204.157758 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -403.291584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.291584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.291584 (E_RNA) where: Base-Base interactions energy: -185.510 where: short stacking energy: -84.844 Base-Backbone interact. energy: -1.343 local terms energy: -180.438339 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: -36.000 (S_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: 332 Temperature: 0.900000 Total energy: -929.116227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.116227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.916227 (E_RNA) where: Base-Base interactions energy: -578.746 where: short stacking energy: -293.225 Base-Backbone interact. energy: -0.132 local terms energy: -316.038248 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -91.843 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -926.195221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.195221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.195221 (E_RNA) where: Base-Base interactions energy: -624.960 where: short stacking energy: -316.211 Base-Backbone interact. energy: -3.130 local terms energy: -298.105359 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -96.746 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -868.677594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.677594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.677594 (E_RNA) where: Base-Base interactions energy: -549.038 where: short stacking energy: -283.154 Base-Backbone interact. energy: -0.903 local terms energy: -282.736580 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -84.657 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -835.757798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.757798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.757798 (E_RNA) where: Base-Base interactions energy: -530.095 where: short stacking energy: -257.190 Base-Backbone interact. energy: -0.956 local terms energy: -268.705945 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -723.601046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.601046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.401046 (E_RNA) where: Base-Base interactions energy: -444.024 where: short stacking energy: -210.988 Base-Backbone interact. energy: -0.542 local terms energy: -244.834847 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: -34.200 (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: 332 Temperature: 1.150000 Total energy: -710.265152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.265152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.265152 (E_RNA) where: Base-Base interactions energy: -442.826 where: short stacking energy: -200.199 Base-Backbone interact. energy: 0.229 local terms energy: -231.667872 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -628.034747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.034747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.034747 (E_RNA) where: Base-Base interactions energy: -373.466 where: short stacking energy: -192.323 Base-Backbone interact. energy: 0.835 local terms energy: -219.403332 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -459.957763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.957763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.957763 (E_RNA) where: Base-Base interactions energy: -253.544 where: short stacking energy: -145.197 Base-Backbone interact. energy: 2.714 local terms energy: -173.127911 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -422.224844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.224844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.224844 (E_RNA) where: Base-Base interactions energy: -229.290 where: short stacking energy: -131.526 Base-Backbone interact. energy: -1.024 local terms energy: -155.910523 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -417.598124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.598124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.398124 (E_RNA) where: Base-Base interactions energy: -219.902 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.778 local terms energy: -162.718287 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -929.537265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.537265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.337265 (E_RNA) where: Base-Base interactions energy: -601.153 where: short stacking energy: -296.179 Base-Backbone interact. energy: -0.295 local terms energy: -293.889469 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -89.058 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -928.819979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.819979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.819979 (E_RNA) where: Base-Base interactions energy: -620.927 where: short stacking energy: -307.511 Base-Backbone interact. energy: -0.138 local terms energy: -307.754880 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -96.265 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: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -884.658110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.658110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.658110 (E_RNA) where: Base-Base interactions energy: -555.632 where: short stacking energy: -269.065 Base-Backbone interact. energy: -1.093 local terms energy: -291.932695 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -84.444 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -805.849857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.849857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.849857 (E_RNA) where: Base-Base interactions energy: -517.761 where: short stacking energy: -251.870 Base-Backbone interact. energy: -1.223 local terms energy: -250.865792 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -75.535 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -735.672592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.672592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.672592 (E_RNA) where: Base-Base interactions energy: -461.980 where: short stacking energy: -193.997 Base-Backbone interact. energy: -0.032 local terms energy: -237.660219 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -58.530 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -700.248754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.248754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.248754 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -203.650 Base-Backbone interact. energy: 1.361 local terms energy: -249.903934 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -608.680745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.680745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680745 (E_RNA) where: Base-Base interactions energy: -349.757 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.637 local terms energy: -222.286711 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -495.980626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.980626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.980626 (E_RNA) where: Base-Base interactions energy: -267.343 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.375 local terms energy: -192.262775 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -411.641390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.641390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.641390 (E_RNA) where: Base-Base interactions energy: -201.500 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.726 local terms energy: -173.415551 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -402.168364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.168364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.168364 (E_RNA) where: Base-Base interactions energy: -203.465 where: short stacking energy: -99.834 Base-Backbone interact. energy: -0.154 local terms energy: -162.549243 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: -36.000 (S_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: 334 Temperature: 0.900000 Total energy: -929.628969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.628969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.628969 (E_RNA) where: Base-Base interactions energy: -599.188 where: short stacking energy: -283.788 Base-Backbone interact. energy: -1.195 local terms energy: -293.245189 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -86.563 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -931.819318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.819318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.819318 (E_RNA) where: Base-Base interactions energy: -621.398 where: short stacking energy: -314.252 Base-Backbone interact. energy: -0.297 local terms energy: -310.124889 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -99.130 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -890.573197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.573197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.373197 (E_RNA) where: Base-Base interactions energy: -568.824 where: short stacking energy: -272.745 Base-Backbone interact. energy: 0.930 local terms energy: -288.478631 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -806.467847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.467847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.267847 (E_RNA) where: Base-Base interactions energy: -512.236 where: short stacking energy: -233.040 Base-Backbone interact. energy: 1.218 local terms energy: -261.249404 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -732.347370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.347370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.347370 (E_RNA) where: Base-Base interactions energy: -454.874 where: short stacking energy: -229.689 Base-Backbone interact. energy: 0.806 local terms energy: -242.279097 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -65.688 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -675.089896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.089896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.089896 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -187.763 Base-Backbone interact. energy: -0.248 local terms energy: -263.125549 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -590.594569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.594569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.394569 (E_RNA) where: Base-Base interactions energy: -343.760 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.767 local terms energy: -211.867349 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -466.839135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.839135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.639135 (E_RNA) where: Base-Base interactions energy: -257.930 where: short stacking energy: -129.584 Base-Backbone interact. energy: 2.572 local terms energy: -177.281074 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -436.071958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.071958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.071958 (E_RNA) where: Base-Base interactions energy: -218.335 where: short stacking energy: -109.219 Base-Backbone interact. energy: 2.391 local terms energy: -184.128326 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -409.717211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.717211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.717211 (E_RNA) where: Base-Base interactions energy: -205.724 where: short stacking energy: -101.446 Base-Backbone interact. energy: 0.237 local terms energy: -168.229826 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: -36.000 (S_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: 335 Temperature: 0.900000 Total energy: -932.443991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.443991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.043991 (E_RNA) where: Base-Base interactions energy: -594.422 where: short stacking energy: -288.459 Base-Backbone interact. energy: -0.808 local terms energy: -304.814247 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -64.281 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -85.436 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -904.830694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.830694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.830694 (E_RNA) where: Base-Base interactions energy: -582.659 where: short stacking energy: -285.859 Base-Backbone interact. energy: -1.227 local terms energy: -284.944776 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -87.635 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -897.104763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.104763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.104763 (E_RNA) where: Base-Base interactions energy: -595.152 where: short stacking energy: -300.680 Base-Backbone interact. energy: -0.224 local terms energy: -301.728709 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -92.653 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: 335 Temperature: 1.050000 Total energy: -783.056099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.056099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.056099 (E_RNA) where: Base-Base interactions energy: -483.459 where: short stacking energy: -216.879 Base-Backbone interact. energy: -0.777 local terms energy: -262.820047 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -67.566 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -766.976509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.976509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.976509 (E_RNA) where: Base-Base interactions energy: -490.318 where: short stacking energy: -231.019 Base-Backbone interact. energy: -0.427 local terms energy: -240.231071 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -695.421821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.421821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.421821 (E_RNA) where: Base-Base interactions energy: -395.515 where: short stacking energy: -193.589 Base-Backbone interact. energy: -0.558 local terms energy: -263.348304 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -609.380607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.380607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980607 (E_RNA) where: Base-Base interactions energy: -358.959 where: short stacking energy: -157.464 Base-Backbone interact. energy: -1.241 local terms energy: -216.780701 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -444.672681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.672681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.472681 (E_RNA) where: Base-Base interactions energy: -233.983 where: short stacking energy: -127.250 Base-Backbone interact. energy: 2.430 local terms energy: -178.919532 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -439.613139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.613139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.413139 (E_RNA) where: Base-Base interactions energy: -221.841 where: short stacking energy: -114.793 Base-Backbone interact. energy: -0.455 local terms energy: -183.117037 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: -34.200 (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: 335 Temperature: 1.350000 Total energy: -360.761525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.761525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.761525 (E_RNA) where: Base-Base interactions energy: -158.528 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.376 local terms energy: -165.856905 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: -36.000 (S_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: 336 Temperature: 0.900000 Total energy: -916.972257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.972257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.972257 (E_RNA) where: Base-Base interactions energy: -578.197 where: short stacking energy: -279.654 Base-Backbone interact. energy: -0.036 local terms energy: -302.739910 where: bonds (distance) C4'-P energy: -55.834 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -86.333 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -904.613202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.613202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.613202 (E_RNA) where: Base-Base interactions energy: -574.437 where: short stacking energy: -283.044 Base-Backbone interact. energy: -0.523 local terms energy: -293.652977 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -87.628 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -906.690055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.690055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.690055 (E_RNA) where: Base-Base interactions energy: -604.592 where: short stacking energy: -301.143 Base-Backbone interact. energy: -0.214 local terms energy: -301.883590 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -93.395 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: 336 Temperature: 1.050000 Total energy: -819.804260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.804260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.804260 (E_RNA) where: Base-Base interactions energy: -496.646 where: short stacking energy: -237.525 Base-Backbone interact. energy: -1.884 local terms energy: -285.274197 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -78.988 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -765.479001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.479001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.279001 (E_RNA) where: Base-Base interactions energy: -446.555 where: short stacking energy: -231.539 Base-Backbone interact. energy: -0.466 local terms energy: -284.258108 where: bonds (distance) C4'-P energy: -61.902 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -73.164 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -714.552054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.552054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.152054 (E_RNA) where: Base-Base interactions energy: -448.304 where: short stacking energy: -196.350 Base-Backbone interact. energy: -0.831 local terms energy: -233.016857 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -620.526774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.526774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526774 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -171.018 Base-Backbone interact. energy: 1.750 local terms energy: -217.914237 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -435.525756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.525756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.525756 (E_RNA) where: Base-Base interactions energy: -218.043 where: short stacking energy: -115.119 Base-Backbone interact. energy: 3.125 local terms energy: -184.607552 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -438.041807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.041807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.841807 (E_RNA) where: Base-Base interactions energy: -241.461 where: short stacking energy: -132.576 Base-Backbone interact. energy: -0.304 local terms energy: -162.076885 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: -34.200 (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: 336 Temperature: 1.350000 Total energy: -350.055126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.055126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.855126 (E_RNA) where: Base-Base interactions energy: -148.030 where: short stacking energy: -84.055 Base-Backbone interact. energy: -1.162 local terms energy: -166.663874 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -906.753432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.753432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.753432 (E_RNA) where: Base-Base interactions energy: -577.085 where: short stacking energy: -304.939 Base-Backbone interact. energy: -0.010 local terms energy: -293.658227 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -933.192562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.192562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.192562 (E_RNA) where: Base-Base interactions energy: -607.252 where: short stacking energy: -299.677 Base-Backbone interact. energy: 0.549 local terms energy: -326.489866 where: bonds (distance) C4'-P energy: -59.244 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -98.320 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -898.564806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.564806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.364806 (E_RNA) where: Base-Base interactions energy: -580.834 where: short stacking energy: -276.393 Base-Backbone interact. energy: 0.033 local terms energy: -283.564119 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -82.875 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -772.279329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.279329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.279329 (E_RNA) where: Base-Base interactions energy: -470.429 where: short stacking energy: -244.463 Base-Backbone interact. energy: -0.776 local terms energy: -265.074931 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -69.961 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -778.600726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.600726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.600726 (E_RNA) where: Base-Base interactions energy: -483.327 where: short stacking energy: -234.667 Base-Backbone interact. energy: -1.009 local terms energy: -258.264814 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: -36.000 (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: 337 Temperature: 1.150000 Total energy: -804.663818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.663818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.663818 (E_RNA) where: Base-Base interactions energy: -519.001 where: short stacking energy: -247.584 Base-Backbone interact. energy: -0.444 local terms energy: -249.219049 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -643.714441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.714441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.514441 (E_RNA) where: Base-Base interactions energy: -382.046 where: short stacking energy: -184.422 Base-Backbone interact. energy: 4.788 local terms energy: -232.256815 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -447.824680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.824680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.824680 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -116.832 Base-Backbone interact. energy: 0.455 local terms energy: -188.750647 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -460.644001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.644001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.644001 (E_RNA) where: Base-Base interactions energy: -242.695 where: short stacking energy: -127.831 Base-Backbone interact. energy: -0.041 local terms energy: -181.908623 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -364.098980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.098980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.098980 (E_RNA) where: Base-Base interactions energy: -165.229 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.845 local terms energy: -162.025410 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: 4.125 Dist. restrs. and SS energy: -36.000 (S_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: 338 Temperature: 0.900000 Total energy: -903.942659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.942659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.942659 (E_RNA) where: Base-Base interactions energy: -567.079 where: short stacking energy: -274.520 Base-Backbone interact. energy: -0.360 local terms energy: -300.503777 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -90.555 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -913.616954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.616954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.616954 (E_RNA) where: Base-Base interactions energy: -610.835 where: short stacking energy: -297.141 Base-Backbone interact. energy: -0.347 local terms energy: -302.435318 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -46.398 tors. eta vs tors. theta energy: -89.234 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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -885.152457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.152457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.952457 (E_RNA) where: Base-Base interactions energy: -562.263 where: short stacking energy: -265.485 Base-Backbone interact. energy: -0.393 local terms energy: -288.296749 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -87.621 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -778.153504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.153504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.153504 (E_RNA) where: Base-Base interactions energy: -473.401 where: short stacking energy: -233.978 Base-Backbone interact. energy: -0.238 local terms energy: -268.514672 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -825.304995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.304995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.904995 (E_RNA) where: Base-Base interactions energy: -515.785 where: short stacking energy: -247.547 Base-Backbone interact. energy: -0.309 local terms energy: -276.810957 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -68.605 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -747.158581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.158581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.158581 (E_RNA) where: Base-Base interactions energy: -471.708 where: short stacking energy: -230.996 Base-Backbone interact. energy: 1.140 local terms energy: -240.591142 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -68.433 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -671.714588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.714588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.514588 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -174.388 Base-Backbone interact. energy: -1.249 local terms energy: -229.782350 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -394.013355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.013355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.013355 (E_RNA) where: Base-Base interactions energy: -197.478 where: short stacking energy: -98.677 Base-Backbone interact. energy: -1.852 local terms energy: -158.683600 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -453.463592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.463592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.463592 (E_RNA) where: Base-Base interactions energy: -225.892 where: short stacking energy: -124.509 Base-Backbone interact. energy: -1.099 local terms energy: -190.472920 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -377.503908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.503908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.503908 (E_RNA) where: Base-Base interactions energy: -157.915 where: short stacking energy: -93.377 Base-Backbone interact. energy: 0.067 local terms energy: -183.655507 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: -36.000 (S_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: 339 Temperature: 0.900000 Total energy: -917.900898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.900898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.900898 (E_RNA) where: Base-Base interactions energy: -569.087 where: short stacking energy: -274.121 Base-Backbone interact. energy: -1.403 local terms energy: -311.410741 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -87.670 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -912.544926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.544926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.544926 (E_RNA) where: Base-Base interactions energy: -601.867 where: short stacking energy: -303.204 Base-Backbone interact. energy: -0.239 local terms energy: -310.438517 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -99.714 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -898.036866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.036866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.036866 (E_RNA) where: Base-Base interactions energy: -564.925 where: short stacking energy: -274.847 Base-Backbone interact. energy: -0.468 local terms energy: -296.644253 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -66.099 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -807.521683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.521683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.521683 (E_RNA) where: Base-Base interactions energy: -516.647 where: short stacking energy: -232.899 Base-Backbone interact. energy: -0.961 local terms energy: -253.913686 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -774.944456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.944456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.944456 (E_RNA) where: Base-Base interactions energy: -448.573 where: short stacking energy: -229.660 Base-Backbone interact. energy: -0.159 local terms energy: -290.212603 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -77.835 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -754.754067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.754067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.754067 (E_RNA) where: Base-Base interactions energy: -473.087 where: short stacking energy: -235.765 Base-Backbone interact. energy: -0.331 local terms energy: -245.335989 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -657.956539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.956539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.956539 (E_RNA) where: Base-Base interactions energy: -404.942 where: short stacking energy: -185.028 Base-Backbone interact. energy: -0.623 local terms energy: -216.391973 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -423.882295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.882295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.482295 (E_RNA) where: Base-Base interactions energy: -207.354 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.560 local terms energy: -183.567986 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -394.691714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.691714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.491714 (E_RNA) where: Base-Base interactions energy: -186.487 where: short stacking energy: -109.068 Base-Backbone interact. energy: -1.385 local terms energy: -172.619746 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: -34.200 (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: 339 Temperature: 1.350000 Total energy: -367.788734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.788734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.588734 (E_RNA) where: Base-Base interactions energy: -164.947 where: short stacking energy: -89.659 Base-Backbone interact. energy: -1.417 local terms energy: -167.224878 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -939.077625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.077625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.077625 (E_RNA) where: Base-Base interactions energy: -617.613 where: short stacking energy: -306.144 Base-Backbone interact. energy: -0.326 local terms energy: -321.138489 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -98.143 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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -903.638499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.638499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.638499 (E_RNA) where: Base-Base interactions energy: -568.216 where: short stacking energy: -288.833 Base-Backbone interact. energy: -0.357 local terms energy: -299.065204 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -63.300 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -83.121 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -882.814760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.814760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.814760 (E_RNA) where: Base-Base interactions energy: -557.927 where: short stacking energy: -263.177 Base-Backbone interact. energy: -0.345 local terms energy: -288.542843 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -828.502538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.502538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.502538 (E_RNA) where: Base-Base interactions energy: -524.001 where: short stacking energy: -259.831 Base-Backbone interact. energy: -0.916 local terms energy: -267.585353 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -81.454 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -744.387010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.387010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.987010 (E_RNA) where: Base-Base interactions energy: -466.981 where: short stacking energy: -224.905 Base-Backbone interact. energy: -0.197 local terms energy: -244.808994 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -725.154924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.154924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.754924 (E_RNA) where: Base-Base interactions energy: -465.677 where: short stacking energy: -224.149 Base-Backbone interact. energy: 4.773 local terms energy: -231.851513 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: -32.400 (S_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: 340 Temperature: 1.200000 Total energy: -676.457842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.457842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.457842 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -203.237 Base-Backbone interact. energy: -0.026 local terms energy: -221.895342 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -415.400839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.400839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.400839 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -123.735 Base-Backbone interact. energy: 0.208 local terms energy: -179.484151 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -415.510704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.510704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.510704 (E_RNA) where: Base-Base interactions energy: -203.514 where: short stacking energy: -99.644 Base-Backbone interact. energy: -0.948 local terms energy: -175.048766 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -386.362453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.362453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.162453 (E_RNA) where: Base-Base interactions energy: -199.646 where: short stacking energy: -99.307 Base-Backbone interact. energy: 0.100 local terms energy: -152.615910 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -948.096544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.096544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.096544 (E_RNA) where: Base-Base interactions energy: -623.846 where: short stacking energy: -301.125 Base-Backbone interact. energy: -0.649 local terms energy: -323.600826 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -97.480 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -907.861129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.861129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.861129 (E_RNA) where: Base-Base interactions energy: -582.929 where: short stacking energy: -294.433 Base-Backbone interact. energy: -0.407 local terms energy: -288.524523 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -66.024 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -83.802 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -891.543376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.543376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.543376 (E_RNA) where: Base-Base interactions energy: -572.430 where: short stacking energy: -290.959 Base-Backbone interact. energy: -1.986 local terms energy: -281.127631 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -86.090 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -813.365144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.365144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.365144 (E_RNA) where: Base-Base interactions energy: -524.590 where: short stacking energy: -264.792 Base-Backbone interact. energy: -0.837 local terms energy: -251.938633 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -789.488888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.488888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.888888 (E_RNA) where: Base-Base interactions energy: -504.941 where: short stacking energy: -241.993 Base-Backbone interact. energy: 0.171 local terms energy: -254.119561 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -72.267 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -690.551312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.551312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.551312 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -202.312 Base-Backbone interact. energy: -0.734 local terms energy: -234.838244 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -62.922 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -632.462319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.462319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.462319 (E_RNA) where: Base-Base interactions energy: -368.190 where: short stacking energy: -166.826 Base-Backbone interact. energy: 0.674 local terms energy: -228.946678 where: bonds (distance) C4'-P energy: -60.828 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -396.697473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.697473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.697473 (E_RNA) where: Base-Base interactions energy: -189.612 where: short stacking energy: -91.342 Base-Backbone interact. energy: 0.765 local terms energy: -171.850842 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -394.740096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.740096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.740096 (E_RNA) where: Base-Base interactions energy: -173.122 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.255 local terms energy: -185.362515 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -371.304445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.304445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.104445 (E_RNA) where: Base-Base interactions energy: -153.476 where: short stacking energy: -83.817 Base-Backbone interact. energy: -0.223 local terms energy: -183.404760 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -948.108012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.108012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.108012 (E_RNA) where: Base-Base interactions energy: -635.619 where: short stacking energy: -306.065 Base-Backbone interact. energy: -0.704 local terms energy: -311.784384 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -95.755 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: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -920.659220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.659220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.459220 (E_RNA) where: Base-Base interactions energy: -583.652 where: short stacking energy: -290.032 Base-Backbone interact. energy: -0.681 local terms energy: -302.125566 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -87.384 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -901.737674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.737674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.737674 (E_RNA) where: Base-Base interactions energy: -571.883 where: short stacking energy: -282.247 Base-Backbone interact. energy: -0.818 local terms energy: -293.036739 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -87.984 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -813.537481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.537481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.337481 (E_RNA) where: Base-Base interactions energy: -502.553 where: short stacking energy: -238.608 Base-Backbone interact. energy: -1.411 local terms energy: -275.373277 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -790.201881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.201881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.201881 (E_RNA) where: Base-Base interactions energy: -481.758 where: short stacking energy: -237.962 Base-Backbone interact. energy: -0.532 local terms energy: -271.911571 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -73.757 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -683.947500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.947500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.747500 (E_RNA) where: Base-Base interactions energy: -414.346 where: short stacking energy: -195.887 Base-Backbone interact. energy: -1.264 local terms energy: -234.137853 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: -34.200 (S_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: -636.053978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.053978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053978 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -185.865 Base-Backbone interact. energy: -2.016 local terms energy: -213.321116 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -430.906785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.906785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.906785 (E_RNA) where: Base-Base interactions energy: -210.219 where: short stacking energy: -123.348 Base-Backbone interact. energy: 4.565 local terms energy: -189.252303 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -403.556448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.556448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.556448 (E_RNA) where: Base-Base interactions energy: -185.039 where: short stacking energy: -95.965 Base-Backbone interact. energy: -0.988 local terms energy: -181.529839 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -372.233470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.233470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.233470 (E_RNA) where: Base-Base interactions energy: -179.226 where: short stacking energy: -114.376 Base-Backbone interact. energy: -0.437 local terms energy: -156.569785 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: -36.000 (S_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: 343 Temperature: 0.900000 Total energy: -925.398752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.398752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.398752 (E_RNA) where: Base-Base interactions energy: -614.740 where: short stacking energy: -298.668 Base-Backbone interact. energy: -1.462 local terms energy: -309.196584 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -46.523 tors. eta vs tors. theta energy: -89.037 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -899.173731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.173731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.173731 (E_RNA) where: Base-Base interactions energy: -570.644 where: short stacking energy: -293.018 Base-Backbone interact. energy: -0.428 local terms energy: -292.101133 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -89.863 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -910.157668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.157668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.157668 (E_RNA) where: Base-Base interactions energy: -571.428 where: short stacking energy: -285.315 Base-Backbone interact. energy: -2.757 local terms energy: -299.972724 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -91.929 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -808.668410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.668410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.668410 (E_RNA) where: Base-Base interactions energy: -499.672 where: short stacking energy: -245.864 Base-Backbone interact. energy: -0.438 local terms energy: -272.558767 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -73.784 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -804.520886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.520886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.320886 (E_RNA) where: Base-Base interactions energy: -501.123 where: short stacking energy: -235.730 Base-Backbone interact. energy: -1.729 local terms energy: -267.469593 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: -34.200 (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: 343 Temperature: 1.150000 Total energy: -685.356703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.356703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.356703 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -176.491 Base-Backbone interact. energy: -1.434 local terms energy: -250.479642 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -632.837932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.837932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.837932 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -181.061 Base-Backbone interact. energy: 1.591 local terms energy: -192.956666 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -392.599625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.599625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.399625 (E_RNA) where: Base-Base interactions energy: -185.186 where: short stacking energy: -130.973 Base-Backbone interact. energy: -1.151 local terms energy: -172.062575 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -411.078338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.078338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.078338 (E_RNA) where: Base-Base interactions energy: -217.457 where: short stacking energy: -111.696 Base-Backbone interact. energy: 2.403 local terms energy: -160.024592 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -397.414725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.414725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.614725 (E_RNA) where: Base-Base interactions energy: -205.297 where: short stacking energy: -99.533 Base-Backbone interact. energy: 0.617 local terms energy: -163.934620 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -933.379335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.379335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.379335 (E_RNA) where: Base-Base interactions energy: -617.641 where: short stacking energy: -307.489 Base-Backbone interact. energy: 0.145 local terms energy: -315.883565 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -63.050 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -96.658 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -897.168133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.168133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.168133 (E_RNA) where: Base-Base interactions energy: -556.966 where: short stacking energy: -292.744 Base-Backbone interact. energy: -1.688 local terms energy: -302.513961 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -90.469 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -906.444953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.444953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.444953 (E_RNA) where: Base-Base interactions energy: -573.788 where: short stacking energy: -275.620 Base-Backbone interact. energy: -0.183 local terms energy: -296.473244 where: bonds (distance) C4'-P energy: -62.371 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -84.136 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -822.473467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.473467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.473467 (E_RNA) where: Base-Base interactions energy: -503.270 where: short stacking energy: -233.600 Base-Backbone interact. energy: 0.221 local terms energy: -283.424323 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -819.912582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.912582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.912582 (E_RNA) where: Base-Base interactions energy: -520.929 where: short stacking energy: -245.926 Base-Backbone interact. energy: -1.259 local terms energy: -261.724983 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -73.120 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -691.220084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.220084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.220084 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -204.384 Base-Backbone interact. energy: -0.008 local terms energy: -217.952920 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -638.686277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.686277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686277 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -182.196 Base-Backbone interact. energy: 0.320 local terms energy: -215.228653 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -457.260462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.260462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.260462 (E_RNA) where: Base-Base interactions energy: -221.646 where: short stacking energy: -128.684 Base-Backbone interact. energy: 0.611 local terms energy: -200.225614 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -414.849454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.849454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.849454 (E_RNA) where: Base-Base interactions energy: -201.212 where: short stacking energy: -104.489 Base-Backbone interact. energy: -1.738 local terms energy: -175.899312 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -392.024710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.024710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.624710 (E_RNA) where: Base-Base interactions energy: -184.296 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.768 local terms energy: -174.560584 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -945.852198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.852198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.852198 (E_RNA) where: Base-Base interactions energy: -635.796 where: short stacking energy: -310.627 Base-Backbone interact. energy: -0.242 local terms energy: -309.813724 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -96.305 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: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -907.357326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.357326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.357326 (E_RNA) where: Base-Base interactions energy: -564.623 where: short stacking energy: -285.761 Base-Backbone interact. energy: -0.531 local terms energy: -306.204127 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -65.949 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -91.073 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -884.287932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.287932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.287932 (E_RNA) where: Base-Base interactions energy: -549.211 where: short stacking energy: -278.749 Base-Backbone interact. energy: -0.169 local terms energy: -298.908093 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -86.401 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -844.598263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.598263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.598263 (E_RNA) where: Base-Base interactions energy: -532.461 where: short stacking energy: -246.218 Base-Backbone interact. energy: 1.356 local terms energy: -277.492919 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -814.287347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.287347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.087347 (E_RNA) where: Base-Base interactions energy: -511.013 where: short stacking energy: -251.592 Base-Backbone interact. energy: -0.794 local terms energy: -268.279767 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: -34.200 (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: 345 Temperature: 1.150000 Total energy: -664.952011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.952011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.952011 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -207.929 Base-Backbone interact. energy: -0.612 local terms energy: -220.649438 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -634.232581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.232581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.232581 (E_RNA) where: Base-Base interactions energy: -384.659 where: short stacking energy: -184.959 Base-Backbone interact. energy: -0.990 local terms energy: -212.583590 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -444.823186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.823186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.823186 (E_RNA) where: Base-Base interactions energy: -216.247 where: short stacking energy: -105.078 Base-Backbone interact. energy: -2.985 local terms energy: -189.591416 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -495.857748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.857748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.857748 (E_RNA) where: Base-Base interactions energy: -262.407 where: short stacking energy: -132.390 Base-Backbone interact. energy: 0.603 local terms energy: -198.054146 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -370.005218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.005218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.805218 (E_RNA) where: Base-Base interactions energy: -168.724 where: short stacking energy: -92.158 Base-Backbone interact. energy: -1.336 local terms energy: -165.745299 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -945.499489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.499489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.499489 (E_RNA) where: Base-Base interactions energy: -642.847 where: short stacking energy: -323.487 Base-Backbone interact. energy: 0.127 local terms energy: -302.780192 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -96.319 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -903.867633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.867633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.867633 (E_RNA) where: Base-Base interactions energy: -567.383 where: short stacking energy: -276.582 Base-Backbone interact. energy: -0.849 local terms energy: -299.635747 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -85.078 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -891.627432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.627432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.427432 (E_RNA) where: Base-Base interactions energy: -553.649 where: short stacking energy: -284.395 Base-Backbone interact. energy: 0.740 local terms energy: -304.518522 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -90.236 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -858.350359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.350359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.350359 (E_RNA) where: Base-Base interactions energy: -549.397 where: short stacking energy: -269.421 Base-Backbone interact. energy: -0.984 local terms energy: -271.969504 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -85.311 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -788.754700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.754700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.754700 (E_RNA) where: Base-Base interactions energy: -494.916 where: short stacking energy: -242.837 Base-Backbone interact. energy: -0.740 local terms energy: -257.098769 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -77.917 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -715.508008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.508008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.508008 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -201.397 Base-Backbone interact. energy: 0.360 local terms energy: -254.263171 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -647.747879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.747879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.747879 (E_RNA) where: Base-Base interactions energy: -399.207 where: short stacking energy: -177.649 Base-Backbone interact. energy: -0.730 local terms energy: -211.810644 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -420.580364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.580364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.580364 (E_RNA) where: Base-Base interactions energy: -206.541 where: short stacking energy: -134.175 Base-Backbone interact. energy: -1.305 local terms energy: -176.734117 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -455.632252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.632252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.632252 (E_RNA) where: Base-Base interactions energy: -258.325 where: short stacking energy: -129.059 Base-Backbone interact. energy: -1.348 local terms energy: -159.959070 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -371.972413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.972413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.772413 (E_RNA) where: Base-Base interactions energy: -186.388 where: short stacking energy: -90.328 Base-Backbone interact. energy: 3.276 local terms energy: -154.660556 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -956.667236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.667236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.667236 (E_RNA) where: Base-Base interactions energy: -639.640 where: short stacking energy: -312.750 Base-Backbone interact. energy: -0.934 local terms energy: -316.093479 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -97.939 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -892.617465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.617465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.417465 (E_RNA) where: Base-Base interactions energy: -563.825 where: short stacking energy: -286.094 Base-Backbone interact. energy: 3.049 local terms energy: -297.642357 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -90.423 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -873.334259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.334259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.134259 (E_RNA) where: Base-Base interactions energy: -562.106 where: short stacking energy: -271.658 Base-Backbone interact. energy: 2.871 local terms energy: -279.898900 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -83.645 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -851.204056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.204056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.004056 (E_RNA) where: Base-Base interactions energy: -529.488 where: short stacking energy: -261.374 Base-Backbone interact. energy: 1.092 local terms energy: -288.607428 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -66.388 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -81.572 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -768.687625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.687625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.687625 (E_RNA) where: Base-Base interactions energy: -482.080 where: short stacking energy: -244.810 Base-Backbone interact. energy: -0.835 local terms energy: -249.773481 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -79.860 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -676.371488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.371488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.371488 (E_RNA) where: Base-Base interactions energy: -402.781 where: short stacking energy: -172.201 Base-Backbone interact. energy: -1.328 local terms energy: -236.262268 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -664.255096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.255096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.255096 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -181.958 Base-Backbone interact. energy: -1.526 local terms energy: -224.666810 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -457.356050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.356050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.156050 (E_RNA) where: Base-Base interactions energy: -228.067 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.279 local terms energy: -194.810670 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -409.900065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.900065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.900065 (E_RNA) where: Base-Base interactions energy: -176.405 where: short stacking energy: -99.572 Base-Backbone interact. energy: -2.613 local terms energy: -194.881636 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -371.723476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.723476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.523476 (E_RNA) where: Base-Base interactions energy: -166.728 where: short stacking energy: -98.452 Base-Backbone interact. energy: 0.846 local terms energy: -171.640956 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -934.240431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.240431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.240431 (E_RNA) where: Base-Base interactions energy: -639.264 where: short stacking energy: -309.446 Base-Backbone interact. energy: 1.409 local terms energy: -296.384781 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -92.083 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -884.729784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.729784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.729784 (E_RNA) where: Base-Base interactions energy: -573.788 where: short stacking energy: -268.682 Base-Backbone interact. energy: -0.701 local terms energy: -274.241225 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -874.655254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.655254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.655254 (E_RNA) where: Base-Base interactions energy: -551.801 where: short stacking energy: -255.041 Base-Backbone interact. energy: 1.299 local terms energy: -288.153061 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -67.398 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -83.414 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -864.971600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.971600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.771600 (E_RNA) where: Base-Base interactions energy: -561.859 where: short stacking energy: -272.176 Base-Backbone interact. energy: -0.133 local terms energy: -268.779462 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -77.446 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -746.213513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.213513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.213513 (E_RNA) where: Base-Base interactions energy: -460.457 where: short stacking energy: -231.011 Base-Backbone interact. energy: -0.593 local terms energy: -249.163235 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -685.795539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.795539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.795539 (E_RNA) where: Base-Base interactions energy: -419.476 where: short stacking energy: -199.012 Base-Backbone interact. energy: -0.495 local terms energy: -229.824686 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -660.308690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.308690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.308690 (E_RNA) where: Base-Base interactions energy: -397.690 where: short stacking energy: -174.138 Base-Backbone interact. energy: 1.514 local terms energy: -228.132360 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -403.838597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.838597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.838597 (E_RNA) where: Base-Base interactions energy: -196.718 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.306 local terms energy: -170.815313 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -392.958336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.958336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.758336 (E_RNA) where: Base-Base interactions energy: -186.480 where: short stacking energy: -106.134 Base-Backbone interact. energy: -0.491 local terms energy: -171.787404 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: -34.200 (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: 348 Temperature: 1.350000 Total energy: -361.183158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.183158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.983158 (E_RNA) where: Base-Base interactions energy: -173.281 where: short stacking energy: -98.543 Base-Backbone interact. energy: 1.384 local terms energy: -155.085369 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -944.837645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.837645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.837645 (E_RNA) where: Base-Base interactions energy: -618.491 where: short stacking energy: -309.560 Base-Backbone interact. energy: -0.697 local terms energy: -325.649171 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -94.669 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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -904.517576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.517576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.517576 (E_RNA) where: Base-Base interactions energy: -583.556 where: short stacking energy: -272.482 Base-Backbone interact. energy: -0.361 local terms energy: -284.599850 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -77.064 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -893.006979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.006979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.006979 (E_RNA) where: Base-Base interactions energy: -569.553 where: short stacking energy: -269.592 Base-Backbone interact. energy: -0.730 local terms energy: -286.723559 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -82.522 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -834.504812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.504812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.504812 (E_RNA) where: Base-Base interactions energy: -543.162 where: short stacking energy: -257.388 Base-Backbone interact. energy: -1.006 local terms energy: -254.337077 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -71.210 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -751.483717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.483717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.483717 (E_RNA) where: Base-Base interactions energy: -450.803 where: short stacking energy: -226.763 Base-Backbone interact. energy: 0.611 local terms energy: -265.291117 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -72.106 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -692.313160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.313160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.313160 (E_RNA) where: Base-Base interactions energy: -411.798 where: short stacking energy: -208.227 Base-Backbone interact. energy: 0.914 local terms energy: -245.429245 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -644.294274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.294274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.294274 (E_RNA) where: Base-Base interactions energy: -379.218 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.725 local terms energy: -228.351812 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -404.302139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.302139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.302139 (E_RNA) where: Base-Base interactions energy: -167.258 where: short stacking energy: -102.000 Base-Backbone interact. energy: -0.742 local terms energy: -200.302457 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -396.258249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.258249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.858249 (E_RNA) where: Base-Base interactions energy: -185.461 where: short stacking energy: -97.071 Base-Backbone interact. energy: -0.653 local terms energy: -177.744466 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: -32.400 (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: 349 Temperature: 1.350000 Total energy: -362.584043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.584043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.584043 (E_RNA) where: Base-Base interactions energy: -149.381 where: short stacking energy: -85.895 Base-Backbone interact. energy: 0.212 local terms energy: -177.415211 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: -36.000 (S_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: 350 Temperature: 0.900000 Total energy: -942.790108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.790108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.790108 (E_RNA) where: Base-Base interactions energy: -627.805 where: short stacking energy: -309.544 Base-Backbone interact. energy: -1.813 local terms energy: -313.172296 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -99.365 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: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -921.838505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.838505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.838505 (E_RNA) where: Base-Base interactions energy: -577.049 where: short stacking energy: -263.539 Base-Backbone interact. energy: -0.554 local terms energy: -308.235445 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -893.222267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.222267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.222267 (E_RNA) where: Base-Base interactions energy: -560.020 where: short stacking energy: -275.814 Base-Backbone interact. energy: -0.157 local terms energy: -297.044850 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -81.874 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -810.800480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.800480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.800480 (E_RNA) where: Base-Base interactions energy: -504.872 where: short stacking energy: -241.583 Base-Backbone interact. energy: 1.073 local terms energy: -271.001756 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -739.356724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.356724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.556724 (E_RNA) where: Base-Base interactions energy: -449.584 where: short stacking energy: -213.759 Base-Backbone interact. energy: -0.579 local terms energy: -260.394221 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -71.309 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -715.506814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.506814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.506814 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -209.726 Base-Backbone interact. energy: 0.159 local terms energy: -246.628353 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -632.219857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.219857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219857 (E_RNA) where: Base-Base interactions energy: -386.510 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.701 local terms energy: -209.009155 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -418.155838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.155838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.155838 (E_RNA) where: Base-Base interactions energy: -197.499 where: short stacking energy: -109.739 Base-Backbone interact. energy: 0.174 local terms energy: -184.830797 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -12.198 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -400.983689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.983689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.983689 (E_RNA) where: Base-Base interactions energy: -192.291 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.417 local terms energy: -172.275520 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -384.186095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.186095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.186095 (E_RNA) where: Base-Base interactions energy: -197.097 where: short stacking energy: -100.227 Base-Backbone interact. energy: -0.685 local terms energy: -150.403630 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: -36.000 (S_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: 351 Temperature: 0.900000 Total energy: -943.110751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.110751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.110751 (E_RNA) where: Base-Base interactions energy: -630.769 where: short stacking energy: -309.460 Base-Backbone interact. energy: -0.895 local terms energy: -311.447060 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -61.937 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -94.825 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -899.270997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.270997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.870996 (E_RNA) where: Base-Base interactions energy: -567.644 where: short stacking energy: -282.833 Base-Backbone interact. energy: -0.237 local terms energy: -298.990040 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -63.926 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -81.204 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -892.162984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.162984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.162984 (E_RNA) where: Base-Base interactions energy: -566.794 where: short stacking energy: -260.744 Base-Backbone interact. energy: 0.222 local terms energy: -289.590861 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -75.196 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -844.321018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.321018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.321018 (E_RNA) where: Base-Base interactions energy: -537.906 where: short stacking energy: -257.919 Base-Backbone interact. energy: -0.525 local terms energy: -269.890228 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -80.015 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -704.900779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.900779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.900779 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -222.991 Base-Backbone interact. energy: -0.746 local terms energy: -232.124172 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -65.152 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -701.241863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.241863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.241863 (E_RNA) where: Base-Base interactions energy: -428.987 where: short stacking energy: -210.394 Base-Backbone interact. energy: -1.202 local terms energy: -235.053534 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -625.237994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.237994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.237994 (E_RNA) where: Base-Base interactions energy: -355.360 where: short stacking energy: -162.264 Base-Backbone interact. energy: -2.553 local terms energy: -231.325030 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -413.296538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.296538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.296538 (E_RNA) where: Base-Base interactions energy: -183.049 where: short stacking energy: -114.604 Base-Backbone interact. energy: 0.247 local terms energy: -194.495249 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -382.566045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.566045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.566045 (E_RNA) where: Base-Base interactions energy: -155.906 where: short stacking energy: -107.274 Base-Backbone interact. energy: 0.361 local terms energy: -191.021741 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -352.112335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.112335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.112335 (E_RNA) where: Base-Base interactions energy: -167.860 where: short stacking energy: -90.920 Base-Backbone interact. energy: -1.112 local terms energy: -147.140153 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: -36.000 (S_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: -942.492268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.492268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.492268 (E_RNA) where: Base-Base interactions energy: -631.017 where: short stacking energy: -311.900 Base-Backbone interact. energy: -1.015 local terms energy: -310.459419 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -50.505 tors. eta vs tors. theta energy: -93.760 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -894.722456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.722456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.722456 (E_RNA) where: Base-Base interactions energy: -558.109 where: short stacking energy: -286.301 Base-Backbone interact. energy: -0.164 local terms energy: -300.448669 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -63.045 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -82.722 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -889.321147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.321147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.321147 (E_RNA) where: Base-Base interactions energy: -563.234 where: short stacking energy: -273.114 Base-Backbone interact. energy: 0.363 local terms energy: -290.450183 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -823.885789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.885789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.885789 (E_RNA) where: Base-Base interactions energy: -506.961 where: short stacking energy: -237.474 Base-Backbone interact. energy: -0.625 local terms energy: -280.299158 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -713.443985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.443985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.243985 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -214.225 Base-Backbone interact. energy: 2.151 local terms energy: -243.251316 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: -34.200 (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: 352 Temperature: 1.150000 Total energy: -703.263891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.263891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.263891 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -200.890 Base-Backbone interact. energy: -1.924 local terms energy: -225.310410 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -582.278532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.278532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278532 (E_RNA) where: Base-Base interactions energy: -335.685 where: short stacking energy: -161.952 Base-Backbone interact. energy: -1.202 local terms energy: -209.392324 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -390.535750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.535750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.535750 (E_RNA) where: Base-Base interactions energy: -167.978 where: short stacking energy: -97.476 Base-Backbone interact. energy: 1.923 local terms energy: -188.481619 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -368.566655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.566655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.566655 (E_RNA) where: Base-Base interactions energy: -148.223 where: short stacking energy: -90.966 Base-Backbone interact. energy: -0.492 local terms energy: -183.851517 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -357.656225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.656225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.656225 (E_RNA) where: Base-Base interactions energy: -154.432 where: short stacking energy: -68.179 Base-Backbone interact. energy: -1.021 local terms energy: -166.202769 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: -36.000 (S_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: -941.605480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.605480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.605480 (E_RNA) where: Base-Base interactions energy: -629.448 where: short stacking energy: -313.114 Base-Backbone interact. energy: 0.962 local terms energy: -313.118875 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -68.309 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -97.704 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -909.658438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.658438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.458438 (E_RNA) where: Base-Base interactions energy: -569.243 where: short stacking energy: -287.101 Base-Backbone interact. energy: 2.614 local terms energy: -308.829357 where: bonds (distance) C4'-P energy: -62.298 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -84.226 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -894.116250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.116250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.916250 (E_RNA) where: Base-Base interactions energy: -566.978 where: short stacking energy: -272.026 Base-Backbone interact. energy: -1.319 local terms energy: -291.619281 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -45.774 tors. eta vs tors. theta energy: -88.217 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -862.984644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.984644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.784644 (E_RNA) where: Base-Base interactions energy: -558.149 where: short stacking energy: -254.269 Base-Backbone interact. energy: -0.619 local terms energy: -270.017036 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -735.505018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.505018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.505018 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -216.497 Base-Backbone interact. energy: -1.061 local terms energy: -261.739734 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -655.387166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.387166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.387166 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.111 local terms energy: -216.572662 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -550.824328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.824328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.824328 (E_RNA) where: Base-Base interactions energy: -313.227 where: short stacking energy: -149.691 Base-Backbone interact. energy: 0.009 local terms energy: -201.606691 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -386.828932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.828932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.628932 (E_RNA) where: Base-Base interactions energy: -187.167 where: short stacking energy: -93.164 Base-Backbone interact. energy: 1.341 local terms energy: -166.803816 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -379.880064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.880064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.680064 (E_RNA) where: Base-Base interactions energy: -179.029 where: short stacking energy: -104.075 Base-Backbone interact. energy: 1.874 local terms energy: -168.525135 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -372.935592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.935592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.935592 (E_RNA) where: Base-Base interactions energy: -160.176 where: short stacking energy: -98.899 Base-Backbone interact. energy: -0.071 local terms energy: -176.688770 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: -36.000 (S_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: -932.846566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.846566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.846566 (E_RNA) where: Base-Base interactions energy: -625.855 where: short stacking energy: -306.605 Base-Backbone interact. energy: -0.604 local terms energy: -306.388349 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -66.426 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -94.671 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -901.292621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.292621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.292621 (E_RNA) where: Base-Base interactions energy: -570.618 where: short stacking energy: -275.243 Base-Backbone interact. energy: -0.970 local terms energy: -293.705286 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -81.816 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -880.067537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.067537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.067537 (E_RNA) where: Base-Base interactions energy: -552.802 where: short stacking energy: -270.621 Base-Backbone interact. energy: -0.969 local terms energy: -290.296814 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -846.162516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.162516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.162516 (E_RNA) where: Base-Base interactions energy: -539.041 where: short stacking energy: -263.855 Base-Backbone interact. energy: -0.774 local terms energy: -270.347406 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -72.549 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -753.168304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.168304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.168304 (E_RNA) where: Base-Base interactions energy: -468.007 where: short stacking energy: -227.702 Base-Backbone interact. energy: 1.546 local terms energy: -250.707649 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -683.947575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.947575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.747575 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -213.456 Base-Backbone interact. energy: -1.443 local terms energy: -229.085291 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: -34.200 (S_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: 354 Temperature: 1.200000 Total energy: -582.912401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.912401 (E_RNA) where: Base-Base interactions energy: -337.237 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.429 local terms energy: -209.246212 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -442.837509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.837509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.837509 (E_RNA) where: Base-Base interactions energy: -236.642 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.724 local terms energy: -169.472362 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -376.142088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.142088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.142088 (E_RNA) where: Base-Base interactions energy: -159.122 where: short stacking energy: -93.122 Base-Backbone interact. energy: 0.235 local terms energy: -181.255039 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -337.790415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.790415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.590415 (E_RNA) where: Base-Base interactions energy: -138.770 where: short stacking energy: -65.569 Base-Backbone interact. energy: -1.025 local terms energy: -163.795777 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -0.055 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -925.795412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.795412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.795412 (E_RNA) where: Base-Base interactions energy: -614.365 where: short stacking energy: -308.111 Base-Backbone interact. energy: -0.126 local terms energy: -311.304894 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -93.489 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -923.672317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.672317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.672317 (E_RNA) where: Base-Base interactions energy: -569.269 where: short stacking energy: -281.320 Base-Backbone interact. energy: -0.024 local terms energy: -318.378955 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -92.190 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -868.914448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.914448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.914448 (E_RNA) where: Base-Base interactions energy: -553.151 where: short stacking energy: -278.233 Base-Backbone interact. energy: -0.785 local terms energy: -278.978519 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -84.669 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -857.724735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.724735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.724735 (E_RNA) where: Base-Base interactions energy: -532.989 where: short stacking energy: -258.537 Base-Backbone interact. energy: -0.643 local terms energy: -288.092773 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -82.198 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -756.486518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.486518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.486518 (E_RNA) where: Base-Base interactions energy: -460.894 where: short stacking energy: -237.836 Base-Backbone interact. energy: -0.198 local terms energy: -259.394495 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -77.092 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -727.212773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.212773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.812773 (E_RNA) where: Base-Base interactions energy: -447.002 where: short stacking energy: -191.233 Base-Backbone interact. energy: -3.577 local terms energy: -244.233492 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: -32.400 (S_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: -649.293960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.293960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.293960 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -174.724 Base-Backbone interact. energy: 1.757 local terms energy: -220.533407 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -418.743845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.743845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.343845 (E_RNA) where: Base-Base interactions energy: -211.210 where: short stacking energy: -103.702 Base-Backbone interact. energy: -1.092 local terms energy: -174.041599 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -396.885330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.885330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.885330 (E_RNA) where: Base-Base interactions energy: -176.110 where: short stacking energy: -102.965 Base-Backbone interact. energy: -0.623 local terms energy: -184.152236 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -369.224610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.224610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.224610 (E_RNA) where: Base-Base interactions energy: -163.391 where: short stacking energy: -96.885 Base-Backbone interact. energy: 3.507 local terms energy: -173.340023 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: -36.000 (S_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: -915.919227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.919227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.919227 (E_RNA) where: Base-Base interactions energy: -605.812 where: short stacking energy: -296.019 Base-Backbone interact. energy: -2.075 local terms energy: -308.032489 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -49.621 tors. eta vs tors. theta energy: -87.430 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -908.593560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.593560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.593560 (E_RNA) where: Base-Base interactions energy: -576.268 where: short stacking energy: -283.090 Base-Backbone interact. energy: 4.332 local terms energy: -300.657266 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -90.382 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -883.332006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.332006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.332006 (E_RNA) where: Base-Base interactions energy: -559.361 where: short stacking energy: -271.901 Base-Backbone interact. energy: -0.914 local terms energy: -287.056977 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -84.480 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -811.272644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.272644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.272644 (E_RNA) where: Base-Base interactions energy: -493.850 where: short stacking energy: -251.857 Base-Backbone interact. energy: -0.285 local terms energy: -281.137150 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -805.190134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.190134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.190134 (E_RNA) where: Base-Base interactions energy: -510.545 where: short stacking energy: -237.152 Base-Backbone interact. energy: -1.726 local terms energy: -256.919284 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -69.104 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -759.126823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.126823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.926823 (E_RNA) where: Base-Base interactions energy: -460.561 where: short stacking energy: -213.302 Base-Backbone interact. energy: -0.831 local terms energy: -263.534358 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: -34.200 (S_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: -645.777395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.777395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.777395 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -184.054 Base-Backbone interact. energy: -0.763 local terms energy: -210.934599 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -411.556821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.556821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.556821 (E_RNA) where: Base-Base interactions energy: -196.390 where: short stacking energy: -105.358 Base-Backbone interact. energy: -0.527 local terms energy: -178.638990 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -413.418361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.418361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.418361 (E_RNA) where: Base-Base interactions energy: -194.121 where: short stacking energy: -111.408 Base-Backbone interact. energy: 3.410 local terms energy: -186.706807 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -360.195105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.195105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.195105 (E_RNA) where: Base-Base interactions energy: -171.345 where: short stacking energy: -110.641 Base-Backbone interact. energy: -1.240 local terms energy: -151.610616 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: -36.000 (S_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: -937.085103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.085103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.085103 (E_RNA) where: Base-Base interactions energy: -625.869 where: short stacking energy: -304.312 Base-Backbone interact. energy: -0.826 local terms energy: -310.390505 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -64.917 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -96.536 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -910.264941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.264941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.264941 (E_RNA) where: Base-Base interactions energy: -583.496 where: short stacking energy: -292.417 Base-Backbone interact. energy: 0.171 local terms energy: -290.939240 where: bonds (distance) C4'-P energy: -54.841 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -88.655 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -903.797212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.797212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.597212 (E_RNA) where: Base-Base interactions energy: -558.694 where: short stacking energy: -278.094 Base-Backbone interact. energy: -0.114 local terms energy: -310.789281 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -92.528 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -844.014368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.014368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.014368 (E_RNA) where: Base-Base interactions energy: -519.095 where: short stacking energy: -260.043 Base-Backbone interact. energy: -0.051 local terms energy: -288.868764 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -90.297 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -760.078519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.078519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.678519 (E_RNA) where: Base-Base interactions energy: -475.052 where: short stacking energy: -214.407 Base-Backbone interact. energy: -1.858 local terms energy: -250.768817 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -740.049047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.049047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.849047 (E_RNA) where: Base-Base interactions energy: -461.010 where: short stacking energy: -223.372 Base-Backbone interact. energy: -0.836 local terms energy: -244.003272 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: -34.200 (S_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: 357 Temperature: 1.200000 Total energy: -613.533908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.533908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.533908 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -188.359 Base-Backbone interact. energy: -1.550 local terms energy: -217.527090 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -417.078656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.078656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.078656 (E_RNA) where: Base-Base interactions energy: -188.586 where: short stacking energy: -112.960 Base-Backbone interact. energy: -1.659 local terms energy: -190.833010 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -393.267863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.267863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.267863 (E_RNA) where: Base-Base interactions energy: -176.633 where: short stacking energy: -96.991 Base-Backbone interact. energy: 0.690 local terms energy: -181.324485 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -370.757358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.757358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.757358 (E_RNA) where: Base-Base interactions energy: -181.174 where: short stacking energy: -90.868 Base-Backbone interact. energy: -1.007 local terms energy: -152.576231 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: -36.000 (S_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: -949.146116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.146116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.146116 (E_RNA) where: Base-Base interactions energy: -631.152 where: short stacking energy: -305.208 Base-Backbone interact. energy: -0.764 local terms energy: -317.229823 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -95.470 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -925.145451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.145451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.145451 (E_RNA) where: Base-Base interactions energy: -569.457 where: short stacking energy: -284.046 Base-Backbone interact. energy: 0.292 local terms energy: -319.980629 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -67.318 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -90.702 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -887.644028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.644028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.444028 (E_RNA) where: Base-Base interactions energy: -570.993 where: short stacking energy: -294.282 Base-Backbone interact. energy: -1.008 local terms energy: -281.443047 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -89.192 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -848.012218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.012218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.012218 (E_RNA) where: Base-Base interactions energy: -528.346 where: short stacking energy: -255.452 Base-Backbone interact. energy: -0.863 local terms energy: -282.803679 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -75.559 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -765.171825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.171825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.971825 (E_RNA) where: Base-Base interactions energy: -468.463 where: short stacking energy: -234.439 Base-Backbone interact. energy: -1.078 local terms energy: -261.430857 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -68.962 Dist. restrs. and SS energy: -34.200 (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: 358 Temperature: 1.150000 Total energy: -738.605922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.605922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.405922 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -212.269 Base-Backbone interact. energy: 0.098 local terms energy: -257.267272 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -66.204 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -666.055704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.055704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.855704 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -195.194 Base-Backbone interact. energy: -1.482 local terms energy: -242.769677 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -53.388 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -399.870459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.870459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.670459 (E_RNA) where: Base-Base interactions energy: -193.760 where: short stacking energy: -106.454 Base-Backbone interact. energy: -1.492 local terms energy: -170.418889 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -360.319100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.319100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.119100 (E_RNA) where: Base-Base interactions energy: -164.896 where: short stacking energy: -106.124 Base-Backbone interact. energy: 1.019 local terms energy: -162.241993 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -376.779673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.779673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.779673 (E_RNA) where: Base-Base interactions energy: -140.895 where: short stacking energy: -85.094 Base-Backbone interact. energy: -1.828 local terms energy: -198.057337 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: -36.000 (S_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: -943.754167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.754167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.754167 (E_RNA) where: Base-Base interactions energy: -624.293 where: short stacking energy: -301.620 Base-Backbone interact. energy: 0.789 local terms energy: -320.249292 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -91.229 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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -904.227909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.227909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.227909 (E_RNA) where: Base-Base interactions energy: -577.035 where: short stacking energy: -282.323 Base-Backbone interact. energy: -0.345 local terms energy: -290.848114 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -62.876 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -83.696 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -865.680465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.680465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.680465 (E_RNA) where: Base-Base interactions energy: -535.096 where: short stacking energy: -270.650 Base-Backbone interact. energy: -0.621 local terms energy: -293.963708 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -85.579 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -807.277812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.277812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.277812 (E_RNA) where: Base-Base interactions energy: -519.119 where: short stacking energy: -245.606 Base-Backbone interact. energy: 0.215 local terms energy: -252.373545 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -77.605 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -769.313140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.313140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.313140 (E_RNA) where: Base-Base interactions energy: -475.692 where: short stacking energy: -207.589 Base-Backbone interact. energy: -1.559 local terms energy: -256.061870 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -61.311 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -749.475102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.475102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.475102 (E_RNA) where: Base-Base interactions energy: -460.812 where: short stacking energy: -213.542 Base-Backbone interact. energy: -0.302 local terms energy: -252.361380 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -646.085631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.085631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.885630 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -196.409 Base-Backbone interact. energy: -0.926 local terms energy: -219.200075 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -434.360523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.360523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.360523 (E_RNA) where: Base-Base interactions energy: -203.557 where: short stacking energy: -139.910 Base-Backbone interact. energy: -1.755 local terms energy: -193.048780 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -374.616604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.616604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.016604 (E_RNA) where: Base-Base interactions energy: -156.756 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.292 local terms energy: -186.968854 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -354.400489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.400489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.800489 (E_RNA) where: Base-Base interactions energy: -160.490 where: short stacking energy: -92.334 Base-Backbone interact. energy: -1.460 local terms energy: -161.850424 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: 6.079 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -934.104078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.104078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.104078 (E_RNA) where: Base-Base interactions energy: -618.401 where: short stacking energy: -308.064 Base-Backbone interact. energy: -0.235 local terms energy: -315.467868 where: bonds (distance) C4'-P energy: -60.682 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -95.343 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -916.850899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.850899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.850899 (E_RNA) where: Base-Base interactions energy: -578.796 where: short stacking energy: -282.370 Base-Backbone interact. energy: -0.422 local terms energy: -301.633234 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -88.982 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -880.066149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.066149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.866149 (E_RNA) where: Base-Base interactions energy: -564.040 where: short stacking energy: -272.225 Base-Backbone interact. energy: -0.588 local terms energy: -281.237594 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -841.677438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.677438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.677438 (E_RNA) where: Base-Base interactions energy: -503.915 where: short stacking energy: -257.490 Base-Backbone interact. energy: -1.388 local terms energy: -300.374910 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -85.774 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -776.320452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.320452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.320452 (E_RNA) where: Base-Base interactions energy: -488.405 where: short stacking energy: -229.760 Base-Backbone interact. energy: -1.203 local terms energy: -250.712302 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -66.478 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -718.234485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.234485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.234485 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -218.447 Base-Backbone interact. energy: -0.658 local terms energy: -244.450687 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -642.936145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.936145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.936145 (E_RNA) where: Base-Base interactions energy: -383.881 where: short stacking energy: -171.161 Base-Backbone interact. energy: 0.551 local terms energy: -223.606322 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -397.491787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.491787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.291787 (E_RNA) where: Base-Base interactions energy: -185.479 where: short stacking energy: -104.793 Base-Backbone interact. energy: -0.246 local terms energy: -177.567468 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -371.287133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.287133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.287133 (E_RNA) where: Base-Base interactions energy: -172.070 where: short stacking energy: -114.151 Base-Backbone interact. energy: 2.699 local terms energy: -165.916198 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -368.518268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.518268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.118268 (E_RNA) where: Base-Base interactions energy: -173.138 where: short stacking energy: -102.937 Base-Backbone interact. energy: 0.455 local terms energy: -163.435804 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -938.577241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.577241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.577241 (E_RNA) where: Base-Base interactions energy: -624.058 where: short stacking energy: -313.652 Base-Backbone interact. energy: 3.185 local terms energy: -317.704676 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -97.581 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -899.473715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.473715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.473715 (E_RNA) where: Base-Base interactions energy: -564.539 where: short stacking energy: -277.232 Base-Backbone interact. energy: 0.824 local terms energy: -299.759294 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -86.766 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -892.320020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.320020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.320020 (E_RNA) where: Base-Base interactions energy: -562.889 where: short stacking energy: -278.341 Base-Backbone interact. energy: -0.876 local terms energy: -292.554441 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -847.465013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.465013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.465013 (E_RNA) where: Base-Base interactions energy: -545.777 where: short stacking energy: -260.043 Base-Backbone interact. energy: -0.567 local terms energy: -265.121702 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -77.959 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -745.499685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.499685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.499685 (E_RNA) where: Base-Base interactions energy: -462.018 where: short stacking energy: -225.750 Base-Backbone interact. energy: -1.035 local terms energy: -246.446144 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -688.047032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.047032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.047032 (E_RNA) where: Base-Base interactions energy: -424.086 where: short stacking energy: -196.196 Base-Backbone interact. energy: -1.444 local terms energy: -226.517232 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -676.596753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.596753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.596753 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -188.749 Base-Backbone interact. energy: -1.126 local terms energy: -238.533597 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -391.186267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.186267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.986267 (E_RNA) where: Base-Base interactions energy: -182.278 where: short stacking energy: -109.135 Base-Backbone interact. energy: 0.567 local terms energy: -175.275433 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -373.504898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.504898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.304898 (E_RNA) where: Base-Base interactions energy: -183.174 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.499 local terms energy: -155.631635 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -387.476206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.476206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.076206 (E_RNA) where: Base-Base interactions energy: -199.482 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.511 local terms energy: -155.084027 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -945.417477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.417477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.417477 (E_RNA) where: Base-Base interactions energy: -631.395 where: short stacking energy: -322.712 Base-Backbone interact. energy: -0.622 local terms energy: -313.400669 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -65.010 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -93.613 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -908.047180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.047180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.047180 (E_RNA) where: Base-Base interactions energy: -572.626 where: short stacking energy: -281.950 Base-Backbone interact. energy: -0.901 local terms energy: -298.519571 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -95.404 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -869.775797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.775797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.775797 (E_RNA) where: Base-Base interactions energy: -552.845 where: short stacking energy: -273.791 Base-Backbone interact. energy: 3.698 local terms energy: -284.628152 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -77.254 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -861.021607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.021607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.021607 (E_RNA) where: Base-Base interactions energy: -545.266 where: short stacking energy: -271.801 Base-Backbone interact. energy: -0.377 local terms energy: -279.379007 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -87.240 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -748.823781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.823781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.823781 (E_RNA) where: Base-Base interactions energy: -474.718 where: short stacking energy: -231.436 Base-Backbone interact. energy: -0.383 local terms energy: -237.721944 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -676.012480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.012480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.012480 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -200.093 Base-Backbone interact. energy: -0.924 local terms energy: -223.084811 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -681.826250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.826250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.826250 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -203.349 Base-Backbone interact. energy: -0.170 local terms energy: -239.541613 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -410.497266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.497266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.497266 (E_RNA) where: Base-Base interactions energy: -203.545 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.693 local terms energy: -170.259111 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -394.658687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.658687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.458687 (E_RNA) where: Base-Base interactions energy: -189.740 where: short stacking energy: -101.122 Base-Backbone interact. energy: 1.623 local terms energy: -172.341981 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -389.962806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.962806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.962806 (E_RNA) where: Base-Base interactions energy: -170.101 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.459 local terms energy: -183.402177 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: -36.000 (S_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: 363 Temperature: 0.900000 Total energy: -951.821147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.821147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.821147 (E_RNA) where: Base-Base interactions energy: -643.382 where: short stacking energy: -321.203 Base-Backbone interact. energy: -1.636 local terms energy: -306.803058 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -66.699 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -94.328 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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -899.941646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.941646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.941646 (E_RNA) where: Base-Base interactions energy: -560.210 where: short stacking energy: -280.668 Base-Backbone interact. energy: -0.256 local terms energy: -303.475270 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -90.705 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -847.988879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.988879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.988879 (E_RNA) where: Base-Base interactions energy: -526.762 where: short stacking energy: -249.713 Base-Backbone interact. energy: -0.509 local terms energy: -284.717475 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -842.111029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.111029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.111029 (E_RNA) where: Base-Base interactions energy: -522.585 where: short stacking energy: -261.687 Base-Backbone interact. energy: -0.348 local terms energy: -283.178273 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -77.979 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -742.942975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.942975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.942975 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -221.920 Base-Backbone interact. energy: -0.124 local terms energy: -263.086173 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -72.664 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -698.538882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.538882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.538882 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -204.894 Base-Backbone interact. energy: -1.055 local terms energy: -223.723598 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -656.081866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.081866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.081866 (E_RNA) where: Base-Base interactions energy: -396.373 where: short stacking energy: -189.721 Base-Backbone interact. energy: -0.712 local terms energy: -222.996000 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -401.207506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.207506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.007506 (E_RNA) where: Base-Base interactions energy: -183.878 where: short stacking energy: -99.430 Base-Backbone interact. energy: -2.156 local terms energy: -180.973386 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -381.227992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.227992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.027992 (E_RNA) where: Base-Base interactions energy: -170.793 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.978 local terms energy: -175.257106 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -372.634609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.634609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.634609 (E_RNA) where: Base-Base interactions energy: -171.859 where: short stacking energy: -92.373 Base-Backbone interact. energy: 0.481 local terms energy: -165.256500 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -953.453759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.453759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.453759 (E_RNA) where: Base-Base interactions energy: -630.233 where: short stacking energy: -314.744 Base-Backbone interact. energy: -0.179 local terms energy: -323.042353 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -65.577 flat angles P-C4'-P energy: -46.967 tors. eta vs tors. theta energy: -98.232 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -911.238904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.238904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.238904 (E_RNA) where: Base-Base interactions energy: -570.752 where: short stacking energy: -286.803 Base-Backbone interact. energy: -0.720 local terms energy: -303.766453 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -84.470 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -867.303927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.303927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.103927 (E_RNA) where: Base-Base interactions energy: -550.556 where: short stacking energy: -260.326 Base-Backbone interact. energy: 0.900 local terms energy: -283.448026 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -64.714 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -76.749 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -775.832600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.832600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.632600 (E_RNA) where: Base-Base interactions energy: -466.639 where: short stacking energy: -223.521 Base-Backbone interact. energy: -0.331 local terms energy: -274.662331 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -730.079103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.079103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.079103 (E_RNA) where: Base-Base interactions energy: -463.071 where: short stacking energy: -224.555 Base-Backbone interact. energy: -0.220 local terms energy: -230.788544 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -683.832251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.832251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.832251 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -201.454 Base-Backbone interact. energy: 0.473 local terms energy: -228.202320 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -651.772861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.772861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.572861 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -181.257 Base-Backbone interact. energy: -0.172 local terms energy: -223.076675 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -411.235374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.235374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235374 (E_RNA) where: Base-Base interactions energy: -195.108 where: short stacking energy: -125.023 Base-Backbone interact. energy: 3.351 local terms energy: -183.478479 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -387.753027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.753027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.753027 (E_RNA) where: Base-Base interactions energy: -181.431 where: short stacking energy: -88.802 Base-Backbone interact. energy: -1.028 local terms energy: -169.293428 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -377.408416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.408416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.408416 (E_RNA) where: Base-Base interactions energy: -159.764 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.914 local terms energy: -180.730265 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -960.056645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.056645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.056645 (E_RNA) where: Base-Base interactions energy: -632.583 where: short stacking energy: -319.708 Base-Backbone interact. energy: -0.092 local terms energy: -327.382375 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -97.325 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -896.356136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.356136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.156136 (E_RNA) where: Base-Base interactions energy: -574.233 where: short stacking energy: -283.337 Base-Backbone interact. energy: -0.227 local terms energy: -287.696080 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -81.857 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -844.593754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.593754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.593754 (E_RNA) where: Base-Base interactions energy: -529.245 where: short stacking energy: -266.092 Base-Backbone interact. energy: -0.905 local terms energy: -278.444170 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -781.213861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.213861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.213861 (E_RNA) where: Base-Base interactions energy: -471.614 where: short stacking energy: -241.294 Base-Backbone interact. energy: -0.306 local terms energy: -273.293950 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -798.174000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.174000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.174000 (E_RNA) where: Base-Base interactions energy: -498.089 where: short stacking energy: -249.772 Base-Backbone interact. energy: -0.033 local terms energy: -264.052408 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -71.456 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -687.582798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.582798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.982798 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -201.558 Base-Backbone interact. energy: -0.581 local terms energy: -251.165430 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -45.774 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -671.552704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.552704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.352704 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -185.539 Base-Backbone interact. energy: 3.382 local terms energy: -204.230597 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -424.831834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.831834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.831834 (E_RNA) where: Base-Base interactions energy: -199.820 where: short stacking energy: -109.568 Base-Backbone interact. energy: 1.897 local terms energy: -190.908376 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -368.538306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.538306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.538306 (E_RNA) where: Base-Base interactions energy: -167.304 where: short stacking energy: -94.006 Base-Backbone interact. energy: 0.395 local terms energy: -165.629579 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -400.540269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.540269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.540269 (E_RNA) where: Base-Base interactions energy: -187.781 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.822 local terms energy: -175.937208 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: -36.000 (S_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: 366 Temperature: 0.900000 Total energy: -947.383051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.383051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.383051 (E_RNA) where: Base-Base interactions energy: -634.947 where: short stacking energy: -316.661 Base-Backbone interact. energy: -1.581 local terms energy: -310.855292 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -68.188 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -95.626 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -902.910533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.910533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.910533 (E_RNA) where: Base-Base interactions energy: -569.772 where: short stacking energy: -282.171 Base-Backbone interact. energy: 0.847 local terms energy: -297.985533 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -86.572 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -838.273082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.273082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.273082 (E_RNA) where: Base-Base interactions energy: -525.335 where: short stacking energy: -258.354 Base-Backbone interact. energy: 0.277 local terms energy: -277.214596 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -62.800 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -74.682 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -749.314948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.314948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.314948 (E_RNA) where: Base-Base interactions energy: -468.144 where: short stacking energy: -223.669 Base-Backbone interact. energy: 2.514 local terms energy: -247.684574 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -791.170976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.170976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.770976 (E_RNA) where: Base-Base interactions energy: -488.786 where: short stacking energy: -250.862 Base-Backbone interact. energy: -0.640 local terms energy: -269.344669 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -78.931 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -698.368524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.368524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.168524 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -186.622 Base-Backbone interact. energy: -0.411 local terms energy: -235.042577 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -59.671 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -690.628149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.628149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.628149 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -195.872 Base-Backbone interact. energy: -3.283 local terms energy: -224.655784 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -409.873884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.873884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.873884 (E_RNA) where: Base-Base interactions energy: -194.206 where: short stacking energy: -108.144 Base-Backbone interact. energy: -1.370 local terms energy: -178.297880 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -377.709621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.709621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.709621 (E_RNA) where: Base-Base interactions energy: -177.590 where: short stacking energy: -94.421 Base-Backbone interact. energy: 0.721 local terms energy: -164.840140 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -387.320274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.320274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.320274 (E_RNA) where: Base-Base interactions energy: -181.507 where: short stacking energy: -96.398 Base-Backbone interact. energy: 0.128 local terms energy: -169.941302 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -13.406 Dist. restrs. and SS energy: -36.000 (S_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: 367 Temperature: 0.900000 Total energy: -960.454608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.454608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.454608 (E_RNA) where: Base-Base interactions energy: -630.657 where: short stacking energy: -311.763 Base-Backbone interact. energy: -0.730 local terms energy: -329.067159 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -98.706 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: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -911.273053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.273053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.273053 (E_RNA) where: Base-Base interactions energy: -577.575 where: short stacking energy: -276.344 Base-Backbone interact. energy: -0.665 local terms energy: -297.032871 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -835.737685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.737685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.737685 (E_RNA) where: Base-Base interactions energy: -518.567 where: short stacking energy: -239.477 Base-Backbone interact. energy: -0.665 local terms energy: -280.506449 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -76.397 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -817.960285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.960285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.760285 (E_RNA) where: Base-Base interactions energy: -514.288 where: short stacking energy: -270.915 Base-Backbone interact. energy: -0.537 local terms energy: -268.935077 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -80.363 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -754.573457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.573457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.573457 (E_RNA) where: Base-Base interactions energy: -462.214 where: short stacking energy: -212.538 Base-Backbone interact. energy: -1.346 local terms energy: -255.014091 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -708.721982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.721982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.721982 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -209.249 Base-Backbone interact. energy: 2.070 local terms energy: -233.452507 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -702.211130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.211130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.211130 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -198.424 Base-Backbone interact. energy: 0.872 local terms energy: -224.987305 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -375.346554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.346554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.346554 (E_RNA) where: Base-Base interactions energy: -183.909 where: short stacking energy: -105.672 Base-Backbone interact. energy: 0.196 local terms energy: -155.634214 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -402.505220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.505220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.305220 (E_RNA) where: Base-Base interactions energy: -178.661 where: short stacking energy: -95.007 Base-Backbone interact. energy: 0.137 local terms energy: -189.781419 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -349.876596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.876596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.876596 (E_RNA) where: Base-Base interactions energy: -152.092 where: short stacking energy: -81.929 Base-Backbone interact. energy: -1.043 local terms energy: -160.741053 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -964.742938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.742938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.742938 (E_RNA) where: Base-Base interactions energy: -643.649 where: short stacking energy: -321.929 Base-Backbone interact. energy: -0.747 local terms energy: -320.347433 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -97.549 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -917.034791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.034791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.034791 (E_RNA) where: Base-Base interactions energy: -590.540 where: short stacking energy: -282.645 Base-Backbone interact. energy: -0.217 local terms energy: -290.277281 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -81.469 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -861.561772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.561772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.361772 (E_RNA) where: Base-Base interactions energy: -547.845 where: short stacking energy: -268.864 Base-Backbone interact. energy: 0.158 local terms energy: -279.674540 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -59.249 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -75.332 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -814.182192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.182192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.182192 (E_RNA) where: Base-Base interactions energy: -513.278 where: short stacking energy: -267.041 Base-Backbone interact. energy: -1.280 local terms energy: -263.623477 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -82.593 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -730.194807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.194807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.994807 (E_RNA) where: Base-Base interactions energy: -444.451 where: short stacking energy: -205.575 Base-Backbone interact. energy: -1.199 local terms energy: -250.344650 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -729.065968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.065968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.865968 (E_RNA) where: Base-Base interactions energy: -462.956 where: short stacking energy: -206.634 Base-Backbone interact. energy: -0.317 local terms energy: -231.593945 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. 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: -600.018067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618067 (E_RNA) where: Base-Base interactions energy: -364.617 where: short stacking energy: -144.956 Base-Backbone interact. energy: -2.427 local terms energy: -200.573970 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -427.508614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.508614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.508614 (E_RNA) where: Base-Base interactions energy: -191.056 where: short stacking energy: -123.763 Base-Backbone interact. energy: -1.290 local terms energy: -199.162674 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -415.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.654228 (E_RNA) where: Base-Base interactions energy: -199.271 where: short stacking energy: -112.640 Base-Backbone interact. energy: -1.609 local terms energy: -180.774745 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -379.724710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.724710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.724710 (E_RNA) where: Base-Base interactions energy: -176.015 where: short stacking energy: -108.823 Base-Backbone interact. energy: 2.531 local terms energy: -170.240161 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -972.307084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.307084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.307084 (E_RNA) where: Base-Base interactions energy: -641.332 where: short stacking energy: -323.627 Base-Backbone interact. energy: 2.658 local terms energy: -333.632918 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -99.115 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -885.913712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.913712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.913712 (E_RNA) where: Base-Base interactions energy: -561.315 where: short stacking energy: -276.269 Base-Backbone interact. energy: -0.629 local terms energy: -287.970105 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -86.372 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -911.506446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.506446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.306446 (E_RNA) where: Base-Base interactions energy: -573.740 where: short stacking energy: -271.131 Base-Backbone interact. energy: -0.908 local terms energy: -302.658118 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -85.934 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -846.379517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.379517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.379517 (E_RNA) where: Base-Base interactions energy: -542.363 where: short stacking energy: -266.811 Base-Backbone interact. energy: -0.222 local terms energy: -267.794434 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -83.553 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -718.538558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.538558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.538558 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -223.437 Base-Backbone interact. energy: -0.488 local terms energy: -248.438317 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -706.725760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.725760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.725760 (E_RNA) where: Base-Base interactions energy: -424.187 where: short stacking energy: -207.846 Base-Backbone interact. energy: -0.513 local terms energy: -246.026176 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -690.959864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.959864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.759864 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -203.107 Base-Backbone interact. energy: 0.234 local terms energy: -223.781879 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -55.383 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -464.986129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.986129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.986129 (E_RNA) where: Base-Base interactions energy: -240.705 where: short stacking energy: -126.842 Base-Backbone interact. energy: -1.100 local terms energy: -187.181165 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -392.307372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.307372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.107372 (E_RNA) where: Base-Base interactions energy: -176.761 where: short stacking energy: -125.684 Base-Backbone interact. energy: 2.940 local terms energy: -184.286841 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -379.933817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.933817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.933817 (E_RNA) where: Base-Base interactions energy: -166.191 where: short stacking energy: -110.841 Base-Backbone interact. energy: 1.199 local terms energy: -178.941253 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: -36.000 (S_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: 370 Temperature: 0.900000 Total energy: -964.415682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.415682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.415682 (E_RNA) where: Base-Base interactions energy: -652.861 where: short stacking energy: -312.273 Base-Backbone interact. energy: 0.233 local terms energy: -311.787742 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -101.416 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: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -896.658499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.658499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.658499 (E_RNA) where: Base-Base interactions energy: -561.906 where: short stacking energy: -275.912 Base-Backbone interact. energy: 0.489 local terms energy: -299.242045 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -69.508 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -81.746 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -898.493846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.493846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.493846 (E_RNA) where: Base-Base interactions energy: -576.820 where: short stacking energy: -291.400 Base-Backbone interact. energy: 0.098 local terms energy: -285.771788 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -90.282 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -859.608608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.608608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.608608 (E_RNA) where: Base-Base interactions energy: -550.501 where: short stacking energy: -271.837 Base-Backbone interact. energy: 0.717 local terms energy: -273.825333 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -85.040 Dist. restrs. and SS energy: -36.000 (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: 370 Temperature: 1.100000 Total energy: -738.556205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.556205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.356205 (E_RNA) where: Base-Base interactions energy: -459.027 where: short stacking energy: -232.504 Base-Backbone interact. energy: -0.239 local terms energy: -245.090270 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: -34.200 (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: 370 Temperature: 1.150000 Total energy: -692.746833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.746833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.146833 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -199.065 Base-Backbone interact. energy: -1.417 local terms energy: -235.269077 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -669.297597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.297597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.097597 (E_RNA) where: Base-Base interactions energy: -406.677 where: short stacking energy: -188.610 Base-Backbone interact. energy: -1.464 local terms energy: -226.956660 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -467.233855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.233855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.233855 (E_RNA) where: Base-Base interactions energy: -242.738 where: short stacking energy: -128.207 Base-Backbone interact. energy: -0.724 local terms energy: -187.772069 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -412.994790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.994790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.794790 (E_RNA) where: Base-Base interactions energy: -193.226 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.730 local terms energy: -184.838941 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -386.228581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.228581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.228581 (E_RNA) where: Base-Base interactions energy: -177.146 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.695 local terms energy: -172.388182 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: -36.000 (S_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: 371 Temperature: 0.900000 Total energy: -966.588208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.588208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.588208 (E_RNA) where: Base-Base interactions energy: -643.872 where: short stacking energy: -334.059 Base-Backbone interact. energy: -0.423 local terms energy: -322.293171 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -99.964 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -884.004830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.004830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.004830 (E_RNA) where: Base-Base interactions energy: -557.905 where: short stacking energy: -261.465 Base-Backbone interact. energy: -0.612 local terms energy: -289.487774 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -81.627 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -890.350427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.350427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.350427 (E_RNA) where: Base-Base interactions energy: -564.947 where: short stacking energy: -273.578 Base-Backbone interact. energy: -0.770 local terms energy: -288.633145 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -84.995 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -860.201067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.201067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.201067 (E_RNA) where: Base-Base interactions energy: -555.416 where: short stacking energy: -257.070 Base-Backbone interact. energy: -0.207 local terms energy: -268.577744 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -63.855 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: -36.000 (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: 371 Temperature: 1.100000 Total energy: -746.439805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.439805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.439805 (E_RNA) where: Base-Base interactions energy: -456.067 where: short stacking energy: -231.335 Base-Backbone interact. energy: 0.353 local terms energy: -254.724959 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -64.903 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -729.278237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.278237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.278237 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -189.491 Base-Backbone interact. energy: -0.742 local terms energy: -245.208725 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -662.462610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.462610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.262610 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -207.193 Base-Backbone interact. energy: -0.332 local terms energy: -216.285550 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -444.007832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.007832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.807832 (E_RNA) where: Base-Base interactions energy: -215.991 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.581 local terms energy: -193.235662 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -420.064656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.064656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.064656 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -94.678 Base-Backbone interact. energy: -0.856 local terms energy: -183.310344 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -364.330156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.330156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.130156 (E_RNA) where: Base-Base interactions energy: -164.578 where: short stacking energy: -92.415 Base-Backbone interact. energy: -1.041 local terms energy: -164.511269 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -977.757373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.757373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.757373 (E_RNA) where: Base-Base interactions energy: -644.881 where: short stacking energy: -323.940 Base-Backbone interact. energy: -0.358 local terms energy: -332.518478 where: bonds (distance) C4'-P energy: -66.176 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -68.268 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -97.588 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -883.980954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.980954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.980954 (E_RNA) where: Base-Base interactions energy: -553.070 where: short stacking energy: -262.588 Base-Backbone interact. energy: -0.674 local terms energy: -294.237056 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -78.485 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -875.456993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.456993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.456993 (E_RNA) where: Base-Base interactions energy: -564.868 where: short stacking energy: -268.442 Base-Backbone interact. energy: 0.544 local terms energy: -275.132900 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -65.642 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -81.873 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -854.329448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.329448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.329448 (E_RNA) where: Base-Base interactions energy: -539.125 where: short stacking energy: -273.375 Base-Backbone interact. energy: -1.073 local terms energy: -278.130622 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: -36.000 (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: 372 Temperature: 1.100000 Total energy: -736.223255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.223255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.023255 (E_RNA) where: Base-Base interactions energy: -449.889 where: short stacking energy: -205.453 Base-Backbone interact. energy: -0.495 local terms energy: -251.639281 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: -34.200 (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: 372 Temperature: 1.150000 Total energy: -731.055062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.055062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.055062 (E_RNA) where: Base-Base interactions energy: -465.814 where: short stacking energy: -201.078 Base-Backbone interact. energy: -0.548 local terms energy: -228.693733 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -673.595510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.595510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.395510 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -182.443 Base-Backbone interact. energy: 1.144 local terms energy: -245.034159 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -405.744703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.744703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.744703 (E_RNA) where: Base-Base interactions energy: -197.734 where: short stacking energy: -105.809 Base-Backbone interact. energy: 3.298 local terms energy: -175.308067 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -424.771382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.771382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771382 (E_RNA) where: Base-Base interactions energy: -231.835 where: short stacking energy: -119.712 Base-Backbone interact. energy: 1.125 local terms energy: -158.061951 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -341.003277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.003277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.003277 (E_RNA) where: Base-Base interactions energy: -132.221 where: short stacking energy: -74.785 Base-Backbone interact. energy: -1.793 local terms energy: -170.989894 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -964.768879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.768879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.768879 (E_RNA) where: Base-Base interactions energy: -645.275 where: short stacking energy: -316.593 Base-Backbone interact. energy: -0.688 local terms energy: -318.805813 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -49.645 tors. eta vs tors. theta energy: -94.598 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -891.332457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.332457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.132457 (E_RNA) where: Base-Base interactions energy: -539.274 where: short stacking energy: -281.529 Base-Backbone interact. energy: -0.760 local terms energy: -317.099262 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -86.132 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -870.330811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.330811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.330811 (E_RNA) where: Base-Base interactions energy: -550.862 where: short stacking energy: -256.203 Base-Backbone interact. energy: -0.473 local terms energy: -282.995778 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -79.218 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -873.015797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.015797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.015797 (E_RNA) where: Base-Base interactions energy: -556.847 where: short stacking energy: -283.561 Base-Backbone interact. energy: -0.469 local terms energy: -279.700132 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -92.844 Dist. restrs. and SS energy: -36.000 (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: 373 Temperature: 1.100000 Total energy: -711.403562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.403562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.403562 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -200.615 Base-Backbone interact. energy: -0.335 local terms energy: -244.115888 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -696.553550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.553550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.553550 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -207.979 Base-Backbone interact. energy: 0.758 local terms energy: -229.337873 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -650.310340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.310340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.310340 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -190.272 Base-Backbone interact. energy: -0.347 local terms energy: -224.629185 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -416.124833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.124833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.124833 (E_RNA) where: Base-Base interactions energy: -193.314 where: short stacking energy: -112.829 Base-Backbone interact. energy: -2.380 local terms energy: -184.430674 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -407.703818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.703818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.503818 (E_RNA) where: Base-Base interactions energy: -201.668 where: short stacking energy: -102.204 Base-Backbone interact. energy: 1.286 local terms energy: -173.122064 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -376.346390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.346390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.146390 (E_RNA) where: Base-Base interactions energy: -182.828 where: short stacking energy: -110.491 Base-Backbone interact. energy: 2.503 local terms energy: -161.821701 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -955.152237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.152237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.152237 (E_RNA) where: Base-Base interactions energy: -634.543 where: short stacking energy: -309.171 Base-Backbone interact. energy: -1.025 local terms energy: -319.583970 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -60.102 flat angles C4'-P-C4' energy: -63.036 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -92.960 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -861.646038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.646038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.646038 (E_RNA) where: Base-Base interactions energy: -536.302 where: short stacking energy: -258.036 Base-Backbone interact. energy: -0.921 local terms energy: -288.423096 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -80.936 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -850.624042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.624042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.624042 (E_RNA) where: Base-Base interactions energy: -529.705 where: short stacking energy: -258.202 Base-Backbone interact. energy: 0.876 local terms energy: -285.795006 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -845.896838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.896838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.896838 (E_RNA) where: Base-Base interactions energy: -534.954 where: short stacking energy: -248.397 Base-Backbone interact. energy: 0.794 local terms energy: -275.736242 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: -36.000 (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: 374 Temperature: 1.100000 Total energy: -725.053991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.053991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.053991 (E_RNA) where: Base-Base interactions energy: -446.430 where: short stacking energy: -206.399 Base-Backbone interact. energy: -0.054 local terms energy: -242.569317 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -705.933004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.933004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.533004 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -208.550 Base-Backbone interact. energy: 1.790 local terms energy: -228.286029 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -641.271282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.271282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.071282 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -174.759 Base-Backbone interact. energy: -0.575 local terms energy: -235.356001 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -399.022194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.022194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.022194 (E_RNA) where: Base-Base interactions energy: -195.614 where: short stacking energy: -113.160 Base-Backbone interact. energy: 1.837 local terms energy: -169.245661 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -382.039667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.039667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.839667 (E_RNA) where: Base-Base interactions energy: -166.233 where: short stacking energy: -87.214 Base-Backbone interact. energy: 3.924 local terms energy: -185.529955 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -371.346895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.346895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.146895 (E_RNA) where: Base-Base interactions energy: -148.917 where: short stacking energy: -89.023 Base-Backbone interact. energy: -0.837 local terms energy: -187.393142 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -956.220214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.220214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.420214 (E_RNA) where: Base-Base interactions energy: -640.516 where: short stacking energy: -315.341 Base-Backbone interact. energy: -0.749 local terms energy: -313.155168 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -95.449 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -899.336884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.336884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.336884 (E_RNA) where: Base-Base interactions energy: -575.489 where: short stacking energy: -283.453 Base-Backbone interact. energy: -0.420 local terms energy: -287.427806 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -853.634288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.634288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.634288 (E_RNA) where: Base-Base interactions energy: -540.878 where: short stacking energy: -259.466 Base-Backbone interact. energy: -0.152 local terms energy: -276.603696 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -840.639913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.639913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.639913 (E_RNA) where: Base-Base interactions energy: -535.863 where: short stacking energy: -250.475 Base-Backbone interact. energy: -0.788 local terms energy: -267.988168 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -75.791 Dist. restrs. and SS energy: -36.000 (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: 375 Temperature: 1.100000 Total energy: -751.229702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.229702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.029702 (E_RNA) where: Base-Base interactions energy: -468.329 where: short stacking energy: -217.065 Base-Backbone interact. energy: -1.022 local terms energy: -247.679161 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: -34.200 (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: 375 Temperature: 1.150000 Total energy: -701.328195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.328195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.328195 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -191.312 Base-Backbone interact. energy: -3.118 local terms energy: -225.605427 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -650.438130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.438130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.438130 (E_RNA) where: Base-Base interactions energy: -402.779 where: short stacking energy: -183.332 Base-Backbone interact. energy: -0.874 local terms energy: -210.784335 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -380.711537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.711537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.511537 (E_RNA) where: Base-Base interactions energy: -179.961 where: short stacking energy: -99.838 Base-Backbone interact. energy: -1.049 local terms energy: -165.501111 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -411.031404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.031404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.831404 (E_RNA) where: Base-Base interactions energy: -195.604 where: short stacking energy: -102.771 Base-Backbone interact. energy: -1.224 local terms energy: -180.003231 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -314.385218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.585218 (E_RNA) where: Base-Base interactions energy: -116.499 where: short stacking energy: -62.867 Base-Backbone interact. energy: -0.177 local terms energy: -168.908983 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: 4.121 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -956.010590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.010590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.010590 (E_RNA) where: Base-Base interactions energy: -639.917 where: short stacking energy: -321.642 Base-Backbone interact. energy: 0.145 local terms energy: -316.239361 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -67.204 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -95.216 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -896.474134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.474134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.274134 (E_RNA) where: Base-Base interactions energy: -556.959 where: short stacking energy: -277.547 Base-Backbone interact. energy: -1.091 local terms energy: -304.223295 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -89.298 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -858.239634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.239634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.239634 (E_RNA) where: Base-Base interactions energy: -537.955 where: short stacking energy: -251.428 Base-Backbone interact. energy: 0.496 local terms energy: -284.780981 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -874.421169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.421169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.421169 (E_RNA) where: Base-Base interactions energy: -549.230 where: short stacking energy: -268.655 Base-Backbone interact. energy: -0.258 local terms energy: -288.932823 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -84.983 Dist. restrs. and SS energy: -36.000 (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: 376 Temperature: 1.100000 Total energy: -756.384763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.384763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.184763 (E_RNA) where: Base-Base interactions energy: -464.753 where: short stacking energy: -216.202 Base-Backbone interact. energy: 1.644 local terms energy: -259.075419 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: -34.200 (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: 376 Temperature: 1.150000 Total energy: -720.724054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.724054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.524054 (E_RNA) where: Base-Base interactions energy: -464.776 where: short stacking energy: -205.457 Base-Backbone interact. energy: -0.194 local terms energy: -221.554044 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -664.324842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.324842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.324842 (E_RNA) where: Base-Base interactions energy: -409.358 where: short stacking energy: -197.023 Base-Backbone interact. energy: -1.215 local terms energy: -217.751744 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -402.993591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.993591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.793591 (E_RNA) where: Base-Base interactions energy: -201.433 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.120 local terms energy: -167.240080 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -383.775897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.775897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.575897 (E_RNA) where: Base-Base interactions energy: -190.024 where: short stacking energy: -104.025 Base-Backbone interact. energy: -0.646 local terms energy: -158.905794 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -315.362878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.362878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.762878 (E_RNA) where: Base-Base interactions energy: -121.963 where: short stacking energy: -85.875 Base-Backbone interact. energy: 1.733 local terms energy: -173.532517 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -951.666912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.666912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.666912 (E_RNA) where: Base-Base interactions energy: -651.979 where: short stacking energy: -323.027 Base-Backbone interact. energy: -0.232 local terms energy: -299.455796 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -99.001 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -893.211576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.211576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.211576 (E_RNA) where: Base-Base interactions energy: -570.552 where: short stacking energy: -274.614 Base-Backbone interact. energy: -1.924 local terms energy: -284.735259 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -86.075 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -882.763740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.763740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.763740 (E_RNA) where: Base-Base interactions energy: -546.288 where: short stacking energy: -274.941 Base-Backbone interact. energy: -1.513 local terms energy: -298.963138 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -78.556 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -865.179144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.179144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.179144 (E_RNA) where: Base-Base interactions energy: -527.321 where: short stacking energy: -274.310 Base-Backbone interact. energy: -0.155 local terms energy: -301.703106 where: bonds (distance) C4'-P energy: -57.541 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -86.977 Dist. restrs. and SS energy: -36.000 (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: 377 Temperature: 1.100000 Total energy: -772.214794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.214794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.214794 (E_RNA) where: Base-Base interactions energy: -488.233 where: short stacking energy: -247.930 Base-Backbone interact. energy: -1.173 local terms energy: -246.808758 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -65.881 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -690.431971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.431971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.431971 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -189.923 Base-Backbone interact. energy: -0.390 local terms energy: -235.777837 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -693.215635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.215635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.215635 (E_RNA) where: Base-Base interactions energy: -415.614 where: short stacking energy: -202.813 Base-Backbone interact. energy: 2.059 local terms energy: -243.660795 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -421.595615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.595615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.595615 (E_RNA) where: Base-Base interactions energy: -200.304 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.573 local terms energy: -184.718210 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -377.375831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.375831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.175831 (E_RNA) where: Base-Base interactions energy: -180.013 where: short stacking energy: -97.068 Base-Backbone interact. energy: -1.038 local terms energy: -162.124637 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -336.149186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.149186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.349186 (E_RNA) where: Base-Base interactions energy: -157.243 where: short stacking energy: -90.312 Base-Backbone interact. energy: 0.671 local terms energy: -159.777012 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -957.793272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.793272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.793272 (E_RNA) where: Base-Base interactions energy: -636.387 where: short stacking energy: -313.207 Base-Backbone interact. energy: -0.478 local terms energy: -320.928142 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -94.222 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -904.819529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.819529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.819529 (E_RNA) where: Base-Base interactions energy: -578.263 where: short stacking energy: -268.599 Base-Backbone interact. energy: 0.145 local terms energy: -290.701452 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -79.034 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -864.903309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.903309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.903309 (E_RNA) where: Base-Base interactions energy: -536.561 where: short stacking energy: -255.491 Base-Backbone interact. energy: -0.274 local terms energy: -292.068479 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -62.560 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -79.634 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -835.003605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.003605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.003605 (E_RNA) where: Base-Base interactions energy: -532.028 where: short stacking energy: -244.710 Base-Backbone interact. energy: -0.207 local terms energy: -266.767823 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -74.655 Dist. restrs. and SS energy: -36.000 (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: 378 Temperature: 1.100000 Total energy: -756.369102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.369102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.369102 (E_RNA) where: Base-Base interactions energy: -465.108 where: short stacking energy: -228.305 Base-Backbone interact. energy: 0.836 local terms energy: -256.097451 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -676.867490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.867490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.867490 (E_RNA) where: Base-Base interactions energy: -407.199 where: short stacking energy: -196.443 Base-Backbone interact. energy: -0.940 local terms energy: -232.728258 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -711.661171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.661171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.661171 (E_RNA) where: Base-Base interactions energy: -443.527 where: short stacking energy: -202.835 Base-Backbone interact. energy: -1.023 local terms energy: -231.111440 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -407.719411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.719411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.519411 (E_RNA) where: Base-Base interactions energy: -196.050 where: short stacking energy: -123.911 Base-Backbone interact. energy: 1.419 local terms energy: -178.888180 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -339.067194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.067194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.867194 (E_RNA) where: Base-Base interactions energy: -159.250 where: short stacking energy: -98.228 Base-Backbone interact. energy: -0.134 local terms energy: -154.483760 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: -25.200 (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: 378 Temperature: 1.350000 Total energy: -373.696316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.696316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.496316 (E_RNA) where: Base-Base interactions energy: -172.793 where: short stacking energy: -98.683 Base-Backbone interact. energy: 0.015 local terms energy: -166.718746 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -940.915208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.915208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.915208 (E_RNA) where: Base-Base interactions energy: -626.957 where: short stacking energy: -307.599 Base-Backbone interact. energy: -0.608 local terms energy: -313.349778 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -98.465 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: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -913.096738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.096738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.096738 (E_RNA) where: Base-Base interactions energy: -568.404 where: short stacking energy: -275.981 Base-Backbone interact. energy: -0.283 local terms energy: -308.409661 where: bonds (distance) C4'-P energy: -61.880 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -86.607 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -879.338261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.338261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.338261 (E_RNA) where: Base-Base interactions energy: -548.854 where: short stacking energy: -279.725 Base-Backbone interact. energy: -0.463 local terms energy: -294.021101 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -67.055 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -89.390 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -822.665389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.665389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.465389 (E_RNA) where: Base-Base interactions energy: -529.109 where: short stacking energy: -259.053 Base-Backbone interact. energy: -0.240 local terms energy: -259.115447 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -81.442 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -765.394788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.394788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.394788 (E_RNA) where: Base-Base interactions energy: -458.174 where: short stacking energy: -225.519 Base-Backbone interact. energy: -0.143 local terms energy: -280.077060 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -81.286 Dist. restrs. and SS energy: -27.000 (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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -691.045962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.045962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.045962 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -187.515 Base-Backbone interact. energy: 0.012 local terms energy: -236.511612 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -613.596275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.596275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.996275 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -178.768 Base-Backbone interact. energy: -1.301 local terms energy: -210.593261 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -390.933606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.933606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.133606 (E_RNA) where: Base-Base interactions energy: -179.146 where: short stacking energy: -93.518 Base-Backbone interact. energy: 0.095 local terms energy: -183.083497 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: -28.800 (S_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: 379 Temperature: 1.300000 Total energy: -383.876953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.876953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.676953 (E_RNA) where: Base-Base interactions energy: -179.308 where: short stacking energy: -110.466 Base-Backbone interact. energy: 1.408 local terms energy: -171.777676 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: -34.200 (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: 379 Temperature: 1.350000 Total energy: -395.405064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.405064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.405064 (E_RNA) where: Base-Base interactions energy: -186.957 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.942 local terms energy: -171.505683 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: -36.000 (S_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: 380 Temperature: 0.900000 Total energy: -931.128136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.128136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.128136 (E_RNA) where: Base-Base interactions energy: -575.178 where: short stacking energy: -291.047 Base-Backbone interact. energy: -0.011 local terms energy: -319.938925 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -67.088 flat angles P-C4'-P energy: -46.865 tors. eta vs tors. theta energy: -94.210 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -934.664941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.664941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.664941 (E_RNA) where: Base-Base interactions energy: -629.981 where: short stacking energy: -303.907 Base-Backbone interact. energy: -2.128 local terms energy: -302.555081 where: bonds (distance) C4'-P energy: -59.979 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -91.762 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -875.240737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.240737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.240737 (E_RNA) where: Base-Base interactions energy: -551.668 where: short stacking energy: -273.815 Base-Backbone interact. energy: -1.324 local terms energy: -286.249029 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -867.414425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.414425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.414425 (E_RNA) where: Base-Base interactions energy: -551.576 where: short stacking energy: -286.499 Base-Backbone interact. energy: -1.106 local terms energy: -278.731988 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -88.047 Dist. restrs. and SS energy: -36.000 (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: 380 Temperature: 1.100000 Total energy: -780.619053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.619053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.419053 (E_RNA) where: Base-Base interactions energy: -498.156 where: short stacking energy: -256.325 Base-Backbone interact. energy: -0.350 local terms energy: -247.913438 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -70.679 Dist. restrs. and SS energy: -34.200 (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: 380 Temperature: 1.150000 Total energy: -666.856897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.856897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.656897 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -189.539 Base-Backbone interact. energy: -0.229 local terms energy: -232.553232 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -636.645267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.645267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445267 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -185.057 Base-Backbone interact. energy: 0.142 local terms energy: -215.980602 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -374.558983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.558983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.358983 (E_RNA) where: Base-Base interactions energy: -185.437 where: short stacking energy: -99.465 Base-Backbone interact. energy: -1.787 local terms energy: -162.134506 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -401.075198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.075198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.075198 (E_RNA) where: Base-Base interactions energy: -194.701 where: short stacking energy: -122.736 Base-Backbone interact. energy: -0.788 local terms energy: -169.585643 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -373.210251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.210251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.210251 (E_RNA) where: Base-Base interactions energy: -162.967 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.698 local terms energy: -173.545397 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: -36.000 (S_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: 381 Temperature: 0.900000 Total energy: -928.234703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.234703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.234703 (E_RNA) where: Base-Base interactions energy: -583.743 where: short stacking energy: -280.505 Base-Backbone interact. energy: -0.075 local terms energy: -308.416809 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -87.669 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -920.450876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.450876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.450876 (E_RNA) where: Base-Base interactions energy: -616.754 where: short stacking energy: -310.017 Base-Backbone interact. energy: -1.057 local terms energy: -302.639567 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -62.114 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -88.199 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -863.179958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.179958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.179958 (E_RNA) where: Base-Base interactions energy: -544.787 where: short stacking energy: -265.503 Base-Backbone interact. energy: -1.093 local terms energy: -281.300299 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -83.375 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -884.866951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.866951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.866951 (E_RNA) where: Base-Base interactions energy: -562.669 where: short stacking energy: -268.704 Base-Backbone interact. energy: -0.701 local terms energy: -285.496751 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -80.778 Dist. restrs. and SS energy: -36.000 (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: 381 Temperature: 1.100000 Total energy: -783.214750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.214750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.214750 (E_RNA) where: Base-Base interactions energy: -501.163 where: short stacking energy: -234.774 Base-Backbone interact. energy: -0.317 local terms energy: -245.734561 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -696.753910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.753910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.753910 (E_RNA) where: Base-Base interactions energy: -415.749 where: short stacking energy: -197.730 Base-Backbone interact. energy: 5.401 local terms energy: -250.405585 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -630.486863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.486863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.286863 (E_RNA) where: Base-Base interactions energy: -389.770 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.141 local terms energy: -206.376187 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -403.582786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.582786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.582786 (E_RNA) where: Base-Base interactions energy: -189.118 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.723 local terms energy: -177.741716 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -366.108851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.108851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.908851 (E_RNA) where: Base-Base interactions energy: -149.074 where: short stacking energy: -84.561 Base-Backbone interact. energy: -0.197 local terms energy: -182.637724 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -366.322691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.322691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.322691 (E_RNA) where: Base-Base interactions energy: -178.324 where: short stacking energy: -93.723 Base-Backbone interact. energy: 2.496 local terms energy: -154.494639 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: -36.000 (S_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: 382 Temperature: 0.900000 Total energy: -938.280683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.280683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.280683 (E_RNA) where: Base-Base interactions energy: -639.882 where: short stacking energy: -313.501 Base-Backbone interact. energy: -0.779 local terms energy: -297.619181 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -94.875 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -900.442570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.442570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.242570 (E_RNA) where: Base-Base interactions energy: -568.981 where: short stacking energy: -294.329 Base-Backbone interact. energy: 3.185 local terms energy: -300.446613 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -47.031 tors. eta vs tors. theta energy: -85.715 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -909.552585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.552585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.352585 (E_RNA) where: Base-Base interactions energy: -576.302 where: short stacking energy: -275.468 Base-Backbone interact. energy: 0.139 local terms energy: -299.189366 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -87.001 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -851.705770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.705770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.705770 (E_RNA) where: Base-Base interactions energy: -542.606 where: short stacking energy: -271.923 Base-Backbone interact. energy: -0.549 local terms energy: -272.550058 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -79.491 Dist. restrs. and SS energy: -36.000 (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: 382 Temperature: 1.100000 Total energy: -802.613712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.613712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.413712 (E_RNA) where: Base-Base interactions energy: -505.441 where: short stacking energy: -241.443 Base-Backbone interact. energy: -0.468 local terms energy: -262.505245 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -65.756 Dist. restrs. and SS energy: -34.200 (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: 382 Temperature: 1.150000 Total energy: -708.251643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.251643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.251643 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -204.052 Base-Backbone interact. energy: -0.641 local terms energy: -244.755138 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -622.287661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.287661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887661 (E_RNA) where: Base-Base interactions energy: -373.107 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.006 local terms energy: -216.774407 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -421.074804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.074804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.074804 (E_RNA) where: Base-Base interactions energy: -204.710 where: short stacking energy: -120.835 Base-Backbone interact. energy: -1.383 local terms energy: -178.981061 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -389.333521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.333521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.733521 (E_RNA) where: Base-Base interactions energy: -168.390 where: short stacking energy: -105.670 Base-Backbone interact. energy: -0.750 local terms energy: -189.593807 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -316.657393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.657393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.057393 (E_RNA) where: Base-Base interactions energy: -134.844 where: short stacking energy: -87.206 Base-Backbone interact. energy: 0.875 local terms energy: -161.088287 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -948.456147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.456147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.456147 (E_RNA) where: Base-Base interactions energy: -641.645 where: short stacking energy: -313.154 Base-Backbone interact. energy: 0.761 local terms energy: -307.572189 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -65.879 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -98.200 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -911.180513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.180513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.180513 (E_RNA) where: Base-Base interactions energy: -567.594 where: short stacking energy: -284.655 Base-Backbone interact. energy: -0.716 local terms energy: -306.870618 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -66.627 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -898.745283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.745283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.345283 (E_RNA) where: Base-Base interactions energy: -561.488 where: short stacking energy: -277.225 Base-Backbone interact. energy: -0.787 local terms energy: -304.070172 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -63.432 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -82.852 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -841.759117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.759117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.759117 (E_RNA) where: Base-Base interactions energy: -527.714 where: short stacking energy: -254.749 Base-Backbone interact. energy: -0.369 local terms energy: -277.675205 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -76.130 Dist. restrs. and SS energy: -36.000 (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: 383 Temperature: 1.100000 Total energy: -781.575193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.575193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.575193 (E_RNA) where: Base-Base interactions energy: -480.530 where: short stacking energy: -233.146 Base-Backbone interact. energy: -1.216 local terms energy: -263.829219 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -69.819 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -665.305307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.305307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.305307 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -208.483 Base-Backbone interact. energy: 0.543 local terms energy: -230.935671 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -641.513788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.513788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513788 (E_RNA) where: Base-Base interactions energy: -386.259 where: short stacking energy: -184.344 Base-Backbone interact. energy: -0.590 local terms energy: -218.663871 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -413.484025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.484025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.484025 (E_RNA) where: Base-Base interactions energy: -181.959 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.446 local terms energy: -195.079008 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -382.551745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.551745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.551745 (E_RNA) where: Base-Base interactions energy: -182.851 where: short stacking energy: -94.592 Base-Backbone interact. energy: -1.199 local terms energy: -162.501467 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -328.848471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.848471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.248471 (E_RNA) where: Base-Base interactions energy: -137.814 where: short stacking energy: -77.938 Base-Backbone interact. energy: -1.605 local terms energy: -158.829173 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -935.518751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.518751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.518751 (E_RNA) where: Base-Base interactions energy: -628.999 where: short stacking energy: -313.872 Base-Backbone interact. energy: -1.203 local terms energy: -305.316415 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -95.822 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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -909.342853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.342853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.342853 (E_RNA) where: Base-Base interactions energy: -577.092 where: short stacking energy: -266.735 Base-Backbone interact. energy: 0.919 local terms energy: -297.169424 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -76.177 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -854.431778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.431778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.431778 (E_RNA) where: Base-Base interactions energy: -540.011 where: short stacking energy: -259.228 Base-Backbone interact. energy: -0.561 local terms energy: -277.859493 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -78.710 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -846.122361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.122361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.122361 (E_RNA) where: Base-Base interactions energy: -539.426 where: short stacking energy: -271.579 Base-Backbone interact. energy: -0.075 local terms energy: -270.621268 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -82.640 Dist. restrs. and SS energy: -36.000 (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: 384 Temperature: 1.100000 Total energy: -819.528027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.528027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.528027 (E_RNA) where: Base-Base interactions energy: -513.856 where: short stacking energy: -238.422 Base-Backbone interact. energy: -0.646 local terms energy: -269.026495 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -685.510948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.510948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.510948 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -177.923 Base-Backbone interact. energy: -0.271 local terms energy: -250.454672 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -650.673177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.673177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.673177 (E_RNA) where: Base-Base interactions energy: -398.306 where: short stacking energy: -192.678 Base-Backbone interact. energy: -0.011 local terms energy: -216.356236 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -400.315693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.315693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.115693 (E_RNA) where: Base-Base interactions energy: -177.013 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.548 local terms energy: -188.554589 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -376.311325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.311325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.111325 (E_RNA) where: Base-Base interactions energy: -181.205 where: short stacking energy: -103.950 Base-Backbone interact. energy: 2.998 local terms energy: -163.903780 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -336.899362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.899362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.299362 (E_RNA) where: Base-Base interactions energy: -176.630 where: short stacking energy: -98.340 Base-Backbone interact. energy: -0.313 local terms energy: -138.356584 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -937.441035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.441035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.441035 (E_RNA) where: Base-Base interactions energy: -626.033 where: short stacking energy: -307.477 Base-Backbone interact. energy: -0.199 local terms energy: -311.208627 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -97.636 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -899.469322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.469322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.469322 (E_RNA) where: Base-Base interactions energy: -577.167 where: short stacking energy: -289.421 Base-Backbone interact. energy: -0.195 local terms energy: -286.106918 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -93.397 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -862.340554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.340554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.340554 (E_RNA) where: Base-Base interactions energy: -542.331 where: short stacking energy: -259.909 Base-Backbone interact. energy: -0.454 local terms energy: -283.556308 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -866.546453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.546453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.546453 (E_RNA) where: Base-Base interactions energy: -538.930 where: short stacking energy: -250.038 Base-Backbone interact. energy: -0.403 local terms energy: -291.214070 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -90.474 Dist. restrs. and SS energy: -36.000 (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: 385 Temperature: 1.100000 Total energy: -783.945229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.945229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.745229 (E_RNA) where: Base-Base interactions energy: -494.645 where: short stacking energy: -236.552 Base-Backbone interact. energy: -0.537 local terms energy: -254.563150 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: -34.200 (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: 385 Temperature: 1.150000 Total energy: -691.116210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.116210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.116210 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -188.792 Base-Backbone interact. energy: -0.316 local terms energy: -235.349223 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -636.327923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.327923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327923 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -181.818 Base-Backbone interact. energy: -0.540 local terms energy: -209.902982 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -400.287386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.287386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.287386 (E_RNA) where: Base-Base interactions energy: -182.043 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.439 local terms energy: -181.805813 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -389.185002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.185002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.185002 (E_RNA) where: Base-Base interactions energy: -184.243 where: short stacking energy: -122.444 Base-Backbone interact. energy: 0.233 local terms energy: -169.174784 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -318.849624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.849624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.049624 (E_RNA) where: Base-Base interactions energy: -149.542 where: short stacking energy: -93.667 Base-Backbone interact. energy: 2.749 local terms energy: -143.256691 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -945.497122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.497122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.497122 (E_RNA) where: Base-Base interactions energy: -644.184 where: short stacking energy: -319.774 Base-Backbone interact. energy: -0.495 local terms energy: -300.818763 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -97.798 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: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -918.953755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.953755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.953755 (E_RNA) where: Base-Base interactions energy: -583.661 where: short stacking energy: -275.253 Base-Backbone interact. energy: -0.106 local terms energy: -299.187216 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -60.040 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -92.328 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -911.121104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.121104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.121104 (E_RNA) where: Base-Base interactions energy: -578.047 where: short stacking energy: -277.189 Base-Backbone interact. energy: -0.566 local terms energy: -296.507508 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -91.248 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -869.717957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.717957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.717957 (E_RNA) where: Base-Base interactions energy: -542.744 where: short stacking energy: -263.299 Base-Backbone interact. energy: 0.150 local terms energy: -291.123976 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -82.127 Dist. restrs. and SS energy: -36.000 (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: 386 Temperature: 1.100000 Total energy: -769.423259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.423259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.423259 (E_RNA) where: Base-Base interactions energy: -478.221 where: short stacking energy: -214.864 Base-Backbone interact. energy: -0.634 local terms energy: -254.567930 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -62.323 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -687.252393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.252393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.252393 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -201.435 Base-Backbone interact. energy: 1.380 local terms energy: -232.696880 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -656.425095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.425095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.425095 (E_RNA) where: Base-Base interactions energy: -386.035 where: short stacking energy: -183.605 Base-Backbone interact. energy: 1.263 local terms energy: -235.653946 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -453.605616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.605616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.605616 (E_RNA) where: Base-Base interactions energy: -230.643 where: short stacking energy: -113.421 Base-Backbone interact. energy: -1.010 local terms energy: -185.953139 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -389.835984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.835984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.835984 (E_RNA) where: Base-Base interactions energy: -173.844 where: short stacking energy: -108.351 Base-Backbone interact. energy: 0.919 local terms energy: -180.911371 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -300.099682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.099682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.499682 (E_RNA) where: Base-Base interactions energy: -141.220 where: short stacking energy: -79.046 Base-Backbone interact. energy: 0.282 local terms energy: -137.561306 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -3.042 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -941.729722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.729722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.729722 (E_RNA) where: Base-Base interactions energy: -633.383 where: short stacking energy: -305.311 Base-Backbone interact. energy: 0.450 local terms energy: -308.796722 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -90.164 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -908.903822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.903822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.903822 (E_RNA) where: Base-Base interactions energy: -585.740 where: short stacking energy: -290.281 Base-Backbone interact. energy: -0.089 local terms energy: -287.074268 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -89.961 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -860.442548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.442548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.442548 (E_RNA) where: Base-Base interactions energy: -550.239 where: short stacking energy: -250.107 Base-Backbone interact. energy: -0.417 local terms energy: -273.785783 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -75.470 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -845.132794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.132794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.132794 (E_RNA) where: Base-Base interactions energy: -527.826 where: short stacking energy: -270.975 Base-Backbone interact. energy: -0.207 local terms energy: -281.100442 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -69.683 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: -36.000 (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: 387 Temperature: 1.100000 Total energy: -771.488887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.488887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.288887 (E_RNA) where: Base-Base interactions energy: -476.119 where: short stacking energy: -234.558 Base-Backbone interact. energy: -1.283 local terms energy: -259.887096 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: -34.200 (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: 387 Temperature: 1.150000 Total energy: -697.792175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.792175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.592175 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -203.286 Base-Backbone interact. energy: -0.087 local terms energy: -244.614764 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -677.163877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.163877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.963877 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -192.482 Base-Backbone interact. energy: -1.160 local terms energy: -233.334410 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -462.367415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.367415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.167415 (E_RNA) where: Base-Base interactions energy: -258.794 where: short stacking energy: -125.574 Base-Backbone interact. energy: -2.116 local terms energy: -167.257621 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -365.605069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.605069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.405069 (E_RNA) where: Base-Base interactions energy: -171.888 where: short stacking energy: -92.818 Base-Backbone interact. energy: 1.853 local terms energy: -161.370194 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -283.917594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.917594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.117594 (E_RNA) where: Base-Base interactions energy: -95.668 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.274 local terms energy: -168.175771 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -924.575525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.575525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.575525 (E_RNA) where: Base-Base interactions energy: -563.806 where: short stacking energy: -290.521 Base-Backbone interact. energy: -0.490 local terms energy: -324.279186 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -65.676 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -93.610 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -925.545951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.545951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.545951 (E_RNA) where: Base-Base interactions energy: -620.132 where: short stacking energy: -294.929 Base-Backbone interact. energy: 2.113 local terms energy: -307.526219 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -92.533 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -879.306622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.306622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.306622 (E_RNA) where: Base-Base interactions energy: -554.090 where: short stacking energy: -258.553 Base-Backbone interact. energy: -1.076 local terms energy: -288.140385 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -68.588 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -78.378 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -814.176749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.176749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.176749 (E_RNA) where: Base-Base interactions energy: -514.761 where: short stacking energy: -266.477 Base-Backbone interact. energy: -0.723 local terms energy: -262.692959 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -72.414 Dist. restrs. and SS energy: -36.000 (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: 388 Temperature: 1.100000 Total energy: -751.750998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.750998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.750998 (E_RNA) where: Base-Base interactions energy: -484.395 where: short stacking energy: -219.954 Base-Backbone interact. energy: -0.976 local terms energy: -230.380529 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -63.208 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -683.348171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.348171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.348171 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -190.825 Base-Backbone interact. energy: -1.102 local terms energy: -216.936634 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -673.488726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.488726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.488726 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -191.742 Base-Backbone interact. energy: -0.613 local terms energy: -217.525394 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -459.087127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.087127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.087127 (E_RNA) where: Base-Base interactions energy: -239.597 where: short stacking energy: -113.365 Base-Backbone interact. energy: -0.575 local terms energy: -182.914724 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -346.560145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.560145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.560145 (E_RNA) where: Base-Base interactions energy: -149.755 where: short stacking energy: -85.560 Base-Backbone interact. energy: 0.944 local terms energy: -161.749070 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: 4.179 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -301.443742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.443742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.843742 (E_RNA) where: Base-Base interactions energy: -110.432 where: short stacking energy: -69.221 Base-Backbone interact. energy: 0.896 local terms energy: -170.307655 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: 7.999 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -925.893369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.893369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.893369 (E_RNA) where: Base-Base interactions energy: -575.677 where: short stacking energy: -289.931 Base-Backbone interact. energy: -1.344 local terms energy: -312.871972 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -49.836 tors. eta vs tors. theta energy: -95.165 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -908.767072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.767072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.767072 (E_RNA) where: Base-Base interactions energy: -590.797 where: short stacking energy: -280.941 Base-Backbone interact. energy: -0.520 local terms energy: -317.449771 where: bonds (distance) C4'-P energy: -61.017 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -93.735 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -887.702568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.702568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.302568 (E_RNA) where: Base-Base interactions energy: -578.217 where: short stacking energy: -279.725 Base-Backbone interact. energy: -0.223 local terms energy: -276.862391 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -87.016 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -841.931604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.931604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.931604 (E_RNA) where: Base-Base interactions energy: -543.674 where: short stacking energy: -260.581 Base-Backbone interact. energy: -0.403 local terms energy: -261.854559 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -76.060 Dist. restrs. and SS energy: -36.000 (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: 389 Temperature: 1.100000 Total energy: -750.656645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.656645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.656645 (E_RNA) where: Base-Base interactions energy: -470.088 where: short stacking energy: -230.047 Base-Backbone interact. energy: -1.457 local terms energy: -243.112352 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -682.334997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.334997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.334997 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -183.321 Base-Backbone interact. energy: -1.009 local terms energy: -239.565980 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -704.102950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.102950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.902950 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -217.495 Base-Backbone interact. energy: -1.516 local terms energy: -224.382878 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -61.210 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -441.174686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.174686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.174686 (E_RNA) where: Base-Base interactions energy: -219.478 where: short stacking energy: -101.982 Base-Backbone interact. energy: -1.662 local terms energy: -184.034065 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -377.067669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.067669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.067669 (E_RNA) where: Base-Base interactions energy: -164.334 where: short stacking energy: -112.123 Base-Backbone interact. energy: 0.228 local terms energy: -176.961624 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -339.429406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.429406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.429406 (E_RNA) where: Base-Base interactions energy: -153.045 where: short stacking energy: -82.786 Base-Backbone interact. energy: -1.913 local terms energy: -157.471460 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: 0.717 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -923.133242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.133242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.133242 (E_RNA) where: Base-Base interactions energy: -615.013 where: short stacking energy: -301.758 Base-Backbone interact. energy: -2.918 local terms energy: -305.202014 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -87.668 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -911.390449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.390449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.390449 (E_RNA) where: Base-Base interactions energy: -592.410 where: short stacking energy: -283.750 Base-Backbone interact. energy: -0.836 local terms energy: -282.144527 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -85.232 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -874.925379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.925379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.925379 (E_RNA) where: Base-Base interactions energy: -555.336 where: short stacking energy: -267.613 Base-Backbone interact. energy: -0.261 local terms energy: -283.328673 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -84.035 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -831.702697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.702697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.702697 (E_RNA) where: Base-Base interactions energy: -529.997 where: short stacking energy: -263.649 Base-Backbone interact. energy: -0.978 local terms energy: -264.727611 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: -36.000 (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: 390 Temperature: 1.100000 Total energy: -752.431290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.431290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.231290 (E_RNA) where: Base-Base interactions energy: -469.111 where: short stacking energy: -209.753 Base-Backbone interact. energy: -0.678 local terms energy: -248.442822 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: -34.200 (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: 390 Temperature: 1.150000 Total energy: -717.732367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.732367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.732367 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -219.271 Base-Backbone interact. energy: -0.714 local terms energy: -242.083777 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -698.054872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.054872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.054872 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -191.906 Base-Backbone interact. energy: -0.439 local terms energy: -240.030444 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -433.723699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.723699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.723699 (E_RNA) where: Base-Base interactions energy: -222.539 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.323 local terms energy: -174.862169 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -336.164306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.164306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.964306 (E_RNA) where: Base-Base interactions energy: -160.497 where: short stacking energy: -93.717 Base-Backbone interact. energy: 0.112 local terms energy: -150.579309 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: -25.200 (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: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -351.637479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.637479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.637479 (E_RNA) where: Base-Base interactions energy: -157.989 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.521 local terms energy: -157.127518 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: 1.757 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -935.924143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.924143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.924143 (E_RNA) where: Base-Base interactions energy: -624.143 where: short stacking energy: -317.277 Base-Backbone interact. energy: 0.342 local terms energy: -312.122544 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -96.068 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -917.382072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.382072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.782072 (E_RNA) where: Base-Base interactions energy: -586.245 where: short stacking energy: -303.077 Base-Backbone interact. energy: -0.011 local terms energy: -300.525478 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -91.603 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -893.753247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.753247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.753247 (E_RNA) where: Base-Base interactions energy: -568.521 where: short stacking energy: -273.379 Base-Backbone interact. energy: -0.478 local terms energy: -288.754280 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -87.476 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -824.656409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.656409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.656409 (E_RNA) where: Base-Base interactions energy: -526.638 where: short stacking energy: -249.338 Base-Backbone interact. energy: -0.196 local terms energy: -261.822193 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: -36.000 (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: 391 Temperature: 1.100000 Total energy: -768.259717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.259717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.259717 (E_RNA) where: Base-Base interactions energy: -482.999 where: short stacking energy: -223.250 Base-Backbone interact. energy: -0.282 local terms energy: -248.979138 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -704.966238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.966238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.766238 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -193.268 Base-Backbone interact. energy: -1.994 local terms energy: -242.269338 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -669.321235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.321235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.321235 (E_RNA) where: Base-Base interactions energy: -404.435 where: short stacking energy: -185.076 Base-Backbone interact. energy: 0.602 local terms energy: -229.488078 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -381.895338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.895338 (E_RNA) where: Base-Base interactions energy: -185.709 where: short stacking energy: -113.945 Base-Backbone interact. energy: -0.180 local terms energy: -169.006922 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -366.968880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.968880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.968880 (E_RNA) where: Base-Base interactions energy: -169.995 where: short stacking energy: -100.234 Base-Backbone interact. energy: 1.914 local terms energy: -162.888369 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -356.967140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.967140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.767140 (E_RNA) where: Base-Base interactions energy: -163.161 where: short stacking energy: -88.358 Base-Backbone interact. energy: 0.532 local terms energy: -160.138369 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -926.303108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.303108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.303108 (E_RNA) where: Base-Base interactions energy: -590.054 where: short stacking energy: -304.965 Base-Backbone interact. energy: -0.450 local terms energy: -299.798854 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -94.992 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -903.647564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.647564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.647564 (E_RNA) where: Base-Base interactions energy: -605.906 where: short stacking energy: -287.263 Base-Backbone interact. energy: -0.554 local terms energy: -297.187806 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -86.962 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -888.479987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.479987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.479987 (E_RNA) where: Base-Base interactions energy: -567.030 where: short stacking energy: -277.487 Base-Backbone interact. energy: -0.447 local terms energy: -285.002600 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -89.581 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -864.905263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.905263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.905263 (E_RNA) where: Base-Base interactions energy: -539.564 where: short stacking energy: -262.762 Base-Backbone interact. energy: -0.615 local terms energy: -288.725464 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -78.921 Dist. restrs. and SS energy: -36.000 (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: 392 Temperature: 1.100000 Total energy: -776.164850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.164850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.964850 (E_RNA) where: Base-Base interactions energy: -483.483 where: short stacking energy: -235.891 Base-Backbone interact. energy: 1.145 local terms energy: -259.626626 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: -34.200 (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: 392 Temperature: 1.150000 Total energy: -667.476795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.476795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.476795 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -180.460 Base-Backbone interact. energy: -0.624 local terms energy: -240.873375 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -681.083534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.083534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.883534 (E_RNA) where: Base-Base interactions energy: -413.665 where: short stacking energy: -193.781 Base-Backbone interact. energy: -2.100 local terms energy: -231.119021 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -391.031579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.031579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.431579 (E_RNA) where: Base-Base interactions energy: -169.976 where: short stacking energy: -105.251 Base-Backbone interact. energy: 1.483 local terms energy: -191.938256 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -405.728935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.728935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.728935 (E_RNA) where: Base-Base interactions energy: -199.257 where: short stacking energy: -114.822 Base-Backbone interact. energy: 1.140 local terms energy: -171.611556 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -369.244734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.244734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.244734 (E_RNA) where: Base-Base interactions energy: -159.768 where: short stacking energy: -78.238 Base-Backbone interact. energy: -0.991 local terms energy: -172.485633 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: -36.000 (S_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: 393 Temperature: 0.900000 Total energy: -929.842983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.842983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.642983 (E_RNA) where: Base-Base interactions energy: -591.016 where: short stacking energy: -303.214 Base-Backbone interact. energy: -0.029 local terms energy: -304.597437 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -86.026 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -901.341871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.341871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.341871 (E_RNA) where: Base-Base interactions energy: -570.979 where: short stacking energy: -277.388 Base-Backbone interact. energy: -1.058 local terms energy: -293.304691 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -57.148 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -80.174 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -899.045267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.045267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.045267 (E_RNA) where: Base-Base interactions energy: -597.859 where: short stacking energy: -288.961 Base-Backbone interact. energy: 0.203 local terms energy: -301.388712 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -92.450 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -827.018142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.018142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.018142 (E_RNA) where: Base-Base interactions energy: -531.009 where: short stacking energy: -252.664 Base-Backbone interact. energy: 0.497 local terms energy: -260.506077 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -75.523 Dist. restrs. and SS energy: -36.000 (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: 393 Temperature: 1.100000 Total energy: -774.359581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.359581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.159581 (E_RNA) where: Base-Base interactions energy: -499.365 where: short stacking energy: -235.369 Base-Backbone interact. energy: -0.161 local terms energy: -240.633253 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: -34.200 (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: 393 Temperature: 1.150000 Total energy: -682.739767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.739767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.339767 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -207.107 Base-Backbone interact. energy: -1.522 local terms energy: -230.523620 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -671.387062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.387062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.387062 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -190.825 Base-Backbone interact. energy: -0.062 local terms energy: -227.221554 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -387.388639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.388639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.188639 (E_RNA) where: Base-Base interactions energy: -165.166 where: short stacking energy: -88.216 Base-Backbone interact. energy: -0.444 local terms energy: -187.577872 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -0.369 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -354.203102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.203102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.203102 (E_RNA) where: Base-Base interactions energy: -148.017 where: short stacking energy: -79.849 Base-Backbone interact. energy: -1.263 local terms energy: -168.923438 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -363.861056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.861056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.661056 (E_RNA) where: Base-Base interactions energy: -147.232 where: short stacking energy: -81.561 Base-Backbone interact. energy: -0.908 local terms energy: -181.520836 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -928.270185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.270185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.270185 (E_RNA) where: Base-Base interactions energy: -587.759 where: short stacking energy: -297.498 Base-Backbone interact. energy: -1.013 local terms energy: -303.498602 where: bonds (distance) C4'-P energy: -59.109 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -90.354 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -865.837825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.837825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.837825 (E_RNA) where: Base-Base interactions energy: -547.722 where: short stacking energy: -270.951 Base-Backbone interact. energy: -0.201 local terms energy: -281.915271 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -82.194 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -889.816081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.816081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.816081 (E_RNA) where: Base-Base interactions energy: -590.984 where: short stacking energy: -293.515 Base-Backbone interact. energy: -0.614 local terms energy: -298.217285 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -94.053 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -856.769262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.769262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.569262 (E_RNA) where: Base-Base interactions energy: -546.369 where: short stacking energy: -271.099 Base-Backbone interact. energy: -0.139 local terms energy: -276.060534 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -80.176 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -773.562658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.562658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.562658 (E_RNA) where: Base-Base interactions energy: -478.336 where: short stacking energy: -235.995 Base-Backbone interact. energy: 0.095 local terms energy: -259.321418 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -69.722 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -698.780579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.780579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.780579 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -193.955 Base-Backbone interact. energy: -1.851 local terms energy: -232.938102 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -692.128375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.128375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.728375 (E_RNA) where: Base-Base interactions energy: -434.082 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.665 local terms energy: -224.981869 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -399.171782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.171782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.171782 (E_RNA) where: Base-Base interactions energy: -181.377 where: short stacking energy: -107.520 Base-Backbone interact. energy: -0.601 local terms energy: -181.193646 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -378.995419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.995419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.395419 (E_RNA) where: Base-Base interactions energy: -181.418 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.108 local terms energy: -166.869294 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -342.228948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.228948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.228948 (E_RNA) where: Base-Base interactions energy: -145.370 where: short stacking energy: -91.160 Base-Backbone interact. energy: 0.649 local terms energy: -170.507933 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: -27.000 (S_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: 395 Temperature: 0.900000 Total energy: -925.881152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.881152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.881152 (E_RNA) where: Base-Base interactions energy: -597.324 where: short stacking energy: -284.536 Base-Backbone interact. energy: -0.663 local terms energy: -291.894403 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -80.121 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -894.298790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.298790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.298790 (E_RNA) where: Base-Base interactions energy: -614.292 where: short stacking energy: -300.128 Base-Backbone interact. energy: 0.920 local terms energy: -280.926733 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -85.913 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -855.174135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.174135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.174135 (E_RNA) where: Base-Base interactions energy: -562.656 where: short stacking energy: -270.299 Base-Backbone interact. energy: -0.120 local terms energy: -256.397969 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -853.196250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.196250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.996250 (E_RNA) where: Base-Base interactions energy: -540.770 where: short stacking energy: -266.714 Base-Backbone interact. energy: 0.648 local terms energy: -278.874009 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -85.696 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -755.963601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.963601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.963601 (E_RNA) where: Base-Base interactions energy: -468.177 where: short stacking energy: -215.572 Base-Backbone interact. energy: -1.028 local terms energy: -250.758254 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -732.169839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.169839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.169839 (E_RNA) where: Base-Base interactions energy: -465.907 where: short stacking energy: -202.741 Base-Backbone interact. energy: -1.091 local terms energy: -229.172182 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -666.514638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.514638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.314638 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.976 local terms energy: -240.501167 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -427.113527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.113527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.113527 (E_RNA) where: Base-Base interactions energy: -195.982 where: short stacking energy: -123.911 Base-Backbone interact. energy: -0.781 local terms energy: -194.350756 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -381.355332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.355332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.355332 (E_RNA) where: Base-Base interactions energy: -178.241 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.326 local terms energy: -166.787443 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -12.300 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -301.338401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.338401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.738401 (E_RNA) where: Base-Base interactions energy: -150.454 where: short stacking energy: -84.869 Base-Backbone interact. energy: 2.233 local terms energy: -131.517419 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: 14.057 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -925.698040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.698040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.698040 (E_RNA) where: Base-Base interactions energy: -574.927 where: short stacking energy: -284.809 Base-Backbone interact. energy: -0.092 local terms energy: -314.678369 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -90.250 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -910.407080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.407080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.407080 (E_RNA) where: Base-Base interactions energy: -610.585 where: short stacking energy: -296.933 Base-Backbone interact. energy: -0.918 local terms energy: -298.903304 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -93.967 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: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -864.255784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.255784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.055784 (E_RNA) where: Base-Base interactions energy: -554.505 where: short stacking energy: -274.921 Base-Backbone interact. energy: -0.907 local terms energy: -274.643731 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -75.706 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -841.264452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.264452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.264452 (E_RNA) where: Base-Base interactions energy: -536.813 where: short stacking energy: -270.918 Base-Backbone interact. energy: 0.426 local terms energy: -268.878058 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -86.301 Dist. restrs. and SS energy: -36.000 (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: 396 Temperature: 1.100000 Total energy: -759.634213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.634213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.634213 (E_RNA) where: Base-Base interactions energy: -469.952 where: short stacking energy: -226.754 Base-Backbone interact. energy: 0.260 local terms energy: -253.941633 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -742.548831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.548831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.148831 (E_RNA) where: Base-Base interactions energy: -456.843 where: short stacking energy: -202.949 Base-Backbone interact. energy: -0.847 local terms energy: -252.459759 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -649.398649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.398649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.398649 (E_RNA) where: Base-Base interactions energy: -412.166 where: short stacking energy: -176.976 Base-Backbone interact. energy: 1.415 local terms energy: -202.647397 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -431.352037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.352037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.152037 (E_RNA) where: Base-Base interactions energy: -206.995 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.521 local terms energy: -189.635985 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -373.112373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.112373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.112373 (E_RNA) where: Base-Base interactions energy: -175.700 where: short stacking energy: -99.238 Base-Backbone interact. energy: 1.423 local terms energy: -162.835235 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -327.621915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.621915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.821915 (E_RNA) where: Base-Base interactions energy: -141.623 where: short stacking energy: -102.313 Base-Backbone interact. energy: 0.648 local terms energy: -166.846389 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -914.763885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.763885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.763885 (E_RNA) where: Base-Base interactions energy: -576.509 where: short stacking energy: -282.995 Base-Backbone interact. energy: -0.129 local terms energy: -302.126501 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -81.352 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -909.567487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.567487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.567487 (E_RNA) where: Base-Base interactions energy: -603.971 where: short stacking energy: -311.640 Base-Backbone interact. energy: -0.320 local terms energy: -305.276674 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -97.743 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -863.889770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.889770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.889770 (E_RNA) where: Base-Base interactions energy: -536.214 where: short stacking energy: -265.459 Base-Backbone interact. energy: 0.254 local terms energy: -291.929447 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -82.536 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -843.362119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.362119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.162119 (E_RNA) where: Base-Base interactions energy: -536.117 where: short stacking energy: -266.199 Base-Backbone interact. energy: -0.055 local terms energy: -272.990145 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -84.193 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -752.677153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.677153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.677153 (E_RNA) where: Base-Base interactions energy: -464.982 where: short stacking energy: -230.856 Base-Backbone interact. energy: -1.244 local terms energy: -250.450623 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -753.359196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.359196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.359196 (E_RNA) where: Base-Base interactions energy: -481.703 where: short stacking energy: -209.641 Base-Backbone interact. energy: -0.220 local terms energy: -235.436806 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -683.516354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.516354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.516354 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -189.564 Base-Backbone interact. energy: 1.075 local terms energy: -227.837767 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -395.699318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.699318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.699318 (E_RNA) where: Base-Base interactions energy: -177.460 where: short stacking energy: -107.341 Base-Backbone interact. energy: -0.395 local terms energy: -181.843413 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -379.401915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.401915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.401915 (E_RNA) where: Base-Base interactions energy: -169.758 where: short stacking energy: -105.983 Base-Backbone interact. energy: -1.451 local terms energy: -172.193055 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -312.526831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.526831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.926831 (E_RNA) where: Base-Base interactions energy: -129.618 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.689 local terms energy: -160.619253 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -927.760211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.760211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.760211 (E_RNA) where: Base-Base interactions energy: -618.304 where: short stacking energy: -315.741 Base-Backbone interact. energy: -0.475 local terms energy: -308.981983 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -94.181 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -932.620381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.620381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.620381 (E_RNA) where: Base-Base interactions energy: -582.605 where: short stacking energy: -301.963 Base-Backbone interact. energy: -0.778 local terms energy: -313.237606 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -87.065 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -865.952250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.952250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.952250 (E_RNA) where: Base-Base interactions energy: -549.767 where: short stacking energy: -264.027 Base-Backbone interact. energy: -0.832 local terms energy: -279.353383 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -80.836 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -833.939385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.939385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.539385 (E_RNA) where: Base-Base interactions energy: -521.385 where: short stacking energy: -278.494 Base-Backbone interact. energy: -0.288 local terms energy: -279.866627 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -81.947 Dist. restrs. and SS energy: -32.400 (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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -712.644046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.644046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.644046 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -213.679 Base-Backbone interact. energy: -0.264 local terms energy: -243.302007 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -64.017 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -716.279990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.279990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.079990 (E_RNA) where: Base-Base interactions energy: -448.976 where: short stacking energy: -206.355 Base-Backbone interact. energy: 3.048 local terms energy: -236.151566 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -657.731015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.731015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.731015 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -188.740 Base-Backbone interact. energy: 1.426 local terms energy: -226.565729 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -429.825933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.825933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.825933 (E_RNA) where: Base-Base interactions energy: -210.904 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.367 local terms energy: -182.555816 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -307.956563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.956563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.956563 (E_RNA) where: Base-Base interactions energy: -125.933 where: short stacking energy: -88.299 Base-Backbone interact. energy: -0.321 local terms energy: -163.702862 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -380.676636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.676636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.676636 (E_RNA) where: Base-Base interactions energy: -163.931 where: short stacking energy: -97.244 Base-Backbone interact. energy: -1.295 local terms energy: -179.450563 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -942.470454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.470454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.470454 (E_RNA) where: Base-Base interactions energy: -630.054 where: short stacking energy: -314.781 Base-Backbone interact. energy: 0.904 local terms energy: -313.320086 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -99.604 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -901.284664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.284664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.284664 (E_RNA) where: Base-Base interactions energy: -558.270 where: short stacking energy: -273.485 Base-Backbone interact. energy: -1.072 local terms energy: -305.942450 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -91.356 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -872.061684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.061684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.061684 (E_RNA) where: Base-Base interactions energy: -545.361 where: short stacking energy: -248.276 Base-Backbone interact. energy: -1.069 local terms energy: -289.631298 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -72.413 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -836.892621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.892621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.892621 (E_RNA) where: Base-Base interactions energy: -522.662 where: short stacking energy: -269.875 Base-Backbone interact. energy: -2.722 local terms energy: -275.508247 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -86.240 Dist. restrs. and SS energy: -36.000 (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: 399 Temperature: 1.100000 Total energy: -726.017627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.017627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.617627 (E_RNA) where: Base-Base interactions energy: -442.756 where: short stacking energy: -221.567 Base-Backbone interact. energy: -1.139 local terms energy: -249.722663 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -67.115 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -702.395649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.395649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.195649 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -209.675 Base-Backbone interact. energy: -0.611 local terms energy: -223.780282 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -692.361586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.361586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.361586 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -204.896 Base-Backbone interact. energy: 0.495 local terms energy: -234.842590 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -64.903 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -442.309050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.309050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.309050 (E_RNA) where: Base-Base interactions energy: -213.986 where: short stacking energy: -135.415 Base-Backbone interact. energy: -2.074 local terms energy: -190.248596 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -340.411011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.411011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.811011 (E_RNA) where: Base-Base interactions energy: -139.382 where: short stacking energy: -100.121 Base-Backbone interact. energy: -1.812 local terms energy: -177.616640 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -355.430349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.430349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.430349 (E_RNA) where: Base-Base interactions energy: -150.603 where: short stacking energy: -77.456 Base-Backbone interact. energy: -1.830 local terms energy: -166.997772 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -947.807470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.807470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.807470 (E_RNA) where: Base-Base interactions energy: -639.738 where: short stacking energy: -317.896 Base-Backbone interact. energy: -0.080 local terms energy: -307.989806 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -67.998 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -96.042 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: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -911.130900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.130900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.130900 (E_RNA) where: Base-Base interactions energy: -569.888 where: short stacking energy: -278.213 Base-Backbone interact. energy: -0.196 local terms energy: -305.046244 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -87.816 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -864.700633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.700633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.500633 (E_RNA) where: Base-Base interactions energy: -547.452 where: short stacking energy: -270.490 Base-Backbone interact. energy: -0.619 local terms energy: -282.430085 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -863.603737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.603737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.603737 (E_RNA) where: Base-Base interactions energy: -545.886 where: short stacking energy: -276.711 Base-Backbone interact. energy: -0.170 local terms energy: -281.548478 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -79.060 Dist. restrs. and SS energy: -36.000 (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: 400 Temperature: 1.100000 Total energy: -699.994997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.994997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.994997 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -209.661 Base-Backbone interact. energy: -1.136 local terms energy: -228.676577 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -699.034958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.034958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.034958 (E_RNA) where: Base-Base interactions energy: -420.249 where: short stacking energy: -217.093 Base-Backbone interact. energy: -0.186 local terms energy: -242.599153 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -713.009551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.009551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.009551 (E_RNA) where: Base-Base interactions energy: -444.960 where: short stacking energy: -207.207 Base-Backbone interact. energy: -0.410 local terms energy: -231.638941 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -59.513 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -429.759769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.759769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.559769 (E_RNA) where: Base-Base interactions energy: -211.016 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.500 local terms energy: -184.044459 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -392.161044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.161044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.161044 (E_RNA) where: Base-Base interactions energy: -180.906 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.450 local terms energy: -174.805970 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -381.787771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.787771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.787771 (E_RNA) where: Base-Base interactions energy: -172.784 where: short stacking energy: -103.538 Base-Backbone interact. energy: 0.422 local terms energy: -173.425249 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -952.782916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.782916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.782916 (E_RNA) where: Base-Base interactions energy: -649.439 where: short stacking energy: -322.570 Base-Backbone interact. energy: -0.132 local terms energy: -303.211915 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -101.113 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -897.658331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.658331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.658331 (E_RNA) where: Base-Base interactions energy: -566.289 where: short stacking energy: -264.347 Base-Backbone interact. energy: -0.191 local terms energy: -295.178128 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -89.644 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -841.519027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.519027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.119027 (E_RNA) where: Base-Base interactions energy: -527.022 where: short stacking energy: -270.897 Base-Backbone interact. energy: -0.788 local terms energy: -281.309017 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -81.055 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -838.819683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.819683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.419683 (E_RNA) where: Base-Base interactions energy: -531.659 where: short stacking energy: -246.623 Base-Backbone interact. energy: 0.058 local terms energy: -274.819119 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -62.962 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: -32.400 (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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -703.580801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.580801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.580801 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -207.055 Base-Backbone interact. energy: -0.489 local terms energy: -236.080145 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -717.544998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.544998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.544998 (E_RNA) where: Base-Base interactions energy: -449.965 where: short stacking energy: -207.615 Base-Backbone interact. energy: -1.596 local terms energy: -229.984146 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -670.903331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.903331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.903331 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -189.235 Base-Backbone interact. energy: -0.400 local terms energy: -218.120095 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -395.138249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.138249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.138249 (E_RNA) where: Base-Base interactions energy: -175.142 where: short stacking energy: -99.056 Base-Backbone interact. energy: -1.027 local terms energy: -182.969148 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -393.422919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.422919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.422919 (E_RNA) where: Base-Base interactions energy: -174.085 where: short stacking energy: -96.183 Base-Backbone interact. energy: -0.911 local terms energy: -182.426756 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -369.880106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.880106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.880106 (E_RNA) where: Base-Base interactions energy: -165.927 where: short stacking energy: -101.284 Base-Backbone interact. energy: -0.846 local terms energy: -167.107100 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: -36.000 (S_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: 402 Temperature: 0.900000 Total energy: -962.212319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.212319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.212319 (E_RNA) where: Base-Base interactions energy: -644.016 where: short stacking energy: -311.068 Base-Backbone interact. energy: 0.078 local terms energy: -318.274123 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -100.156 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -893.266035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.266035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.266035 (E_RNA) where: Base-Base interactions energy: -561.144 where: short stacking energy: -272.775 Base-Backbone interact. energy: -0.646 local terms energy: -295.476114 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -878.098709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.098709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.098709 (E_RNA) where: Base-Base interactions energy: -546.160 where: short stacking energy: -278.139 Base-Backbone interact. energy: -1.346 local terms energy: -294.592588 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -84.496 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -843.089285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.089285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.889285 (E_RNA) where: Base-Base interactions energy: -527.329 where: short stacking energy: -243.039 Base-Backbone interact. energy: -0.596 local terms energy: -280.963565 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -82.643 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -734.627613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.627613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.027613 (E_RNA) where: Base-Base interactions energy: -462.274 where: short stacking energy: -219.699 Base-Backbone interact. energy: -0.192 local terms energy: -241.561948 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -60.843 Dist. restrs. and SS energy: -30.600 (S_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: 402 Temperature: 1.150000 Total energy: -688.001109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.001109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.001109 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -192.293 Base-Backbone interact. energy: -1.453 local terms energy: -229.610869 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -677.227017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.227017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.227017 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -194.391 Base-Backbone interact. energy: -0.583 local terms energy: -219.417785 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -54.636 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -406.767925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.767925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.567925 (E_RNA) where: Base-Base interactions energy: -170.801 where: short stacking energy: -102.701 Base-Backbone interact. energy: -1.046 local terms energy: -200.720966 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -362.606778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.606778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.606778 (E_RNA) where: Base-Base interactions energy: -175.215 where: short stacking energy: -83.190 Base-Backbone interact. energy: 1.729 local terms energy: -153.120583 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: 5.139 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -368.325614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.325614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.925614 (E_RNA) where: Base-Base interactions energy: -162.292 where: short stacking energy: -97.752 Base-Backbone interact. energy: -0.178 local terms energy: -173.455219 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: -32.400 (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/vhl_xh4-df58baa2_01 ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -966.357137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.357137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.357137 (E_RNA) where: Base-Base interactions energy: -646.254 where: short stacking energy: -316.525 Base-Backbone interact. energy: -0.330 local terms energy: -319.773252 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -97.669 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -877.750741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.750741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.750741 (E_RNA) where: Base-Base interactions energy: -552.651 where: short stacking energy: -269.023 Base-Backbone interact. energy: -0.246 local terms energy: -288.853769 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -836.511028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.511028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.511028 (E_RNA) where: Base-Base interactions energy: -542.758 where: short stacking energy: -266.751 Base-Backbone interact. energy: -0.641 local terms energy: -257.112174 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -851.468922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.468922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.468922 (E_RNA) where: Base-Base interactions energy: -525.155 where: short stacking energy: -274.901 Base-Backbone interact. energy: -0.250 local terms energy: -290.063530 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -90.406 Dist. restrs. and SS energy: -36.000 (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: 403 Temperature: 1.100000 Total energy: -766.641731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.641731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.441731 (E_RNA) where: Base-Base interactions energy: -477.179 where: short stacking energy: -235.033 Base-Backbone interact. energy: -0.861 local terms energy: -254.402040 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: -34.200 (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: 403 Temperature: 1.150000 Total energy: -716.837952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.837952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.637952 (E_RNA) where: Base-Base interactions energy: -447.785 where: short stacking energy: -212.207 Base-Backbone interact. energy: -1.176 local terms energy: -233.677174 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -692.233200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.233200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.233200 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -199.214 Base-Backbone interact. energy: -1.877 local terms energy: -224.311978 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -412.511691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.511691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.511691 (E_RNA) where: Base-Base interactions energy: -183.468 where: short stacking energy: -112.588 Base-Backbone interact. energy: 1.022 local terms energy: -194.065406 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -380.046491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.046491 (E_RNA) where: Base-Base interactions energy: -176.255 where: short stacking energy: -110.310 Base-Backbone interact. energy: -1.048 local terms energy: -166.744089 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -365.959230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.959230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.959230 (E_RNA) where: Base-Base interactions energy: -158.170 where: short stacking energy: -85.077 Base-Backbone interact. energy: -1.654 local terms energy: -170.135373 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: -36.000 (S_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: 404 Temperature: 0.900000 Total energy: -946.709921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.709921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.709921 (E_RNA) where: Base-Base interactions energy: -649.473 where: short stacking energy: -312.391 Base-Backbone interact. energy: -0.537 local terms energy: -296.700125 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -96.381 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -909.108287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.108287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.108287 (E_RNA) where: Base-Base interactions energy: -563.366 where: short stacking energy: -279.343 Base-Backbone interact. energy: -0.229 local terms energy: -309.513568 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -50.087 tors. eta vs tors. theta energy: -83.350 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -850.749615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.749615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.749615 (E_RNA) where: Base-Base interactions energy: -542.184 where: short stacking energy: -258.003 Base-Backbone interact. energy: -0.380 local terms energy: -272.185110 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -835.539362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.539362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.539362 (E_RNA) where: Base-Base interactions energy: -522.946 where: short stacking energy: -258.667 Base-Backbone interact. energy: -0.662 local terms energy: -275.930684 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -748.091384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.091384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.091384 (E_RNA) where: Base-Base interactions energy: -453.855 where: short stacking energy: -204.752 Base-Backbone interact. energy: -0.537 local terms energy: -257.699447 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -753.228854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.228854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.228854 (E_RNA) where: Base-Base interactions energy: -489.465 where: short stacking energy: -232.979 Base-Backbone interact. energy: -0.305 local terms energy: -227.459580 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -693.955208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.955208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.755208 (E_RNA) where: Base-Base interactions energy: -429.979 where: short stacking energy: -188.233 Base-Backbone interact. energy: -0.013 local terms energy: -229.763854 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -426.867292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.867292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.467292 (E_RNA) where: Base-Base interactions energy: -211.207 where: short stacking energy: -125.176 Base-Backbone interact. energy: 0.506 local terms energy: -183.766617 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -418.100513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.100513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.900513 (E_RNA) where: Base-Base interactions energy: -188.221 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.862 local terms energy: -194.818199 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -360.132007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.132007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.132007 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.584 local terms energy: -172.515961 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: -36.000 (S_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: 405 Temperature: 0.900000 Total energy: -956.909300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.909300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.909300 (E_RNA) where: Base-Base interactions energy: -644.485 where: short stacking energy: -321.031 Base-Backbone interact. energy: -0.825 local terms energy: -311.599268 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -97.556 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -908.946018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.946018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.946018 (E_RNA) where: Base-Base interactions energy: -591.326 where: short stacking energy: -269.124 Base-Backbone interact. energy: 0.852 local terms energy: -282.471609 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -85.727 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -856.705081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.705081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.705081 (E_RNA) where: Base-Base interactions energy: -547.288 where: short stacking energy: -280.708 Base-Backbone interact. energy: -0.184 local terms energy: -273.233354 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -82.819 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -799.818914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.818914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.818914 (E_RNA) where: Base-Base interactions energy: -496.139 where: short stacking energy: -251.411 Base-Backbone interact. energy: 0.090 local terms energy: -267.770205 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -78.543 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -793.608499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.608499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.608499 (E_RNA) where: Base-Base interactions energy: -503.676 where: short stacking energy: -239.485 Base-Backbone interact. energy: -0.715 local terms energy: -253.217374 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -76.270 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -730.056529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.056529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.056529 (E_RNA) where: Base-Base interactions energy: -456.476 where: short stacking energy: -203.939 Base-Backbone interact. energy: -1.479 local terms energy: -236.101311 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -657.930320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.930320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.930320 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -197.951 Base-Backbone interact. energy: -1.732 local terms energy: -218.143909 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -405.428483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.428483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.428483 (E_RNA) where: Base-Base interactions energy: -170.481 where: short stacking energy: -101.148 Base-Backbone interact. energy: -1.114 local terms energy: -197.834096 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -415.486732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.486732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.486732 (E_RNA) where: Base-Base interactions energy: -193.700 where: short stacking energy: -111.355 Base-Backbone interact. energy: -0.367 local terms energy: -185.420127 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -365.670933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.670933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.470933 (E_RNA) where: Base-Base interactions energy: -171.128 where: short stacking energy: -90.461 Base-Backbone interact. energy: 2.089 local terms energy: -162.431819 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -952.754422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.754422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.754422 (E_RNA) where: Base-Base interactions energy: -636.821 where: short stacking energy: -318.144 Base-Backbone interact. energy: 0.050 local terms energy: -315.983644 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -95.978 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -881.414133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.414133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.414133 (E_RNA) where: Base-Base interactions energy: -561.950 where: short stacking energy: -265.519 Base-Backbone interact. energy: -0.411 local terms energy: -283.052640 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -87.989 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -884.949385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.949385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.949385 (E_RNA) where: Base-Base interactions energy: -555.689 where: short stacking energy: -279.071 Base-Backbone interact. energy: -0.851 local terms energy: -292.409262 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -819.198732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.198732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.198732 (E_RNA) where: Base-Base interactions energy: -517.133 where: short stacking energy: -263.488 Base-Backbone interact. energy: -0.951 local terms energy: -265.115661 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -77.065 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -795.780872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.780872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.780872 (E_RNA) where: Base-Base interactions energy: -491.206 where: short stacking energy: -221.386 Base-Backbone interact. energy: -0.590 local terms energy: -267.984787 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -744.061692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.061692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.861692 (E_RNA) where: Base-Base interactions energy: -476.127 where: short stacking energy: -225.600 Base-Backbone interact. energy: -0.205 local terms energy: -233.530266 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -670.790369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.790369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.590369 (E_RNA) where: Base-Base interactions energy: -395.389 where: short stacking energy: -183.557 Base-Backbone interact. energy: 0.136 local terms energy: -241.336826 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -432.062485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.062485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.062485 (E_RNA) where: Base-Base interactions energy: -203.850 where: short stacking energy: -117.640 Base-Backbone interact. energy: 2.776 local terms energy: -194.988300 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -381.486968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.486968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.286968 (E_RNA) where: Base-Base interactions energy: -175.285 where: short stacking energy: -99.768 Base-Backbone interact. energy: 1.335 local terms energy: -173.336943 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -369.192957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.192957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.792957 (E_RNA) where: Base-Base interactions energy: -167.979 where: short stacking energy: -93.179 Base-Backbone interact. energy: 0.386 local terms energy: -169.200444 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -963.193888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.193888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.193888 (E_RNA) where: Base-Base interactions energy: -640.231 where: short stacking energy: -311.488 Base-Backbone interact. energy: -0.115 local terms energy: -322.848246 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -93.956 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -900.389412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.389412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.389412 (E_RNA) where: Base-Base interactions energy: -574.953 where: short stacking energy: -295.482 Base-Backbone interact. energy: -0.087 local terms energy: -289.349432 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -86.428 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -846.185177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.185177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.985177 (E_RNA) where: Base-Base interactions energy: -531.613 where: short stacking energy: -260.361 Base-Backbone interact. energy: -0.334 local terms energy: -280.038167 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -83.302 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -833.889488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.889488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.889488 (E_RNA) where: Base-Base interactions energy: -506.533 where: short stacking energy: -257.705 Base-Backbone interact. energy: -0.159 local terms energy: -291.197309 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -82.818 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -804.872913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.872913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.872913 (E_RNA) where: Base-Base interactions energy: -504.909 where: short stacking energy: -240.916 Base-Backbone interact. energy: -1.383 local terms energy: -262.581468 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -74.920 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -757.597192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.597192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.597192 (E_RNA) where: Base-Base interactions energy: -486.765 where: short stacking energy: -216.334 Base-Backbone interact. energy: -0.643 local terms energy: -234.189178 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -664.287255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.287255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.087255 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -191.137 Base-Backbone interact. energy: 0.516 local terms energy: -226.470387 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -439.237706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.237706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.237706 (E_RNA) where: Base-Base interactions energy: -210.415 where: short stacking energy: -112.427 Base-Backbone interact. energy: 0.829 local terms energy: -193.651046 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -395.150450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.150450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.150450 (E_RNA) where: Base-Base interactions energy: -176.904 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.311 local terms energy: -181.935527 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -364.584420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.584420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.584420 (E_RNA) where: Base-Base interactions energy: -144.015 where: short stacking energy: -83.325 Base-Backbone interact. energy: 1.087 local terms energy: -185.655797 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: -36.000 (S_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: 408 Temperature: 0.900000 Total energy: -954.427628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.427628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.427628 (E_RNA) where: Base-Base interactions energy: -642.290 where: short stacking energy: -306.138 Base-Backbone interact. energy: 0.388 local terms energy: -312.525592 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -51.401 tors. eta vs tors. theta energy: -93.835 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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -909.162226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.162226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.162226 (E_RNA) where: Base-Base interactions energy: -582.899 where: short stacking energy: -281.504 Base-Backbone interact. energy: -0.087 local terms energy: -290.176304 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -86.464 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -834.966045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.966045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.966045 (E_RNA) where: Base-Base interactions energy: -510.258 where: short stacking energy: -259.767 Base-Backbone interact. energy: -0.081 local terms energy: -288.627112 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -77.428 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -832.853960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.853960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.653960 (E_RNA) where: Base-Base interactions energy: -521.385 where: short stacking energy: -255.948 Base-Backbone interact. energy: -0.148 local terms energy: -277.121678 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -84.002 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -812.307899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.307899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.307899 (E_RNA) where: Base-Base interactions energy: -508.315 where: short stacking energy: -245.850 Base-Backbone interact. energy: -0.747 local terms energy: -267.245830 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -764.761534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.761534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.761534 (E_RNA) where: Base-Base interactions energy: -466.788 where: short stacking energy: -219.899 Base-Backbone interact. energy: -1.012 local terms energy: -260.961822 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -637.279347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.279347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.279347 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.764 local terms energy: -218.370647 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -456.107293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.107293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.107293 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -126.444 Base-Backbone interact. energy: -1.600 local terms energy: -178.759610 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -401.867924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.867924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.867924 (E_RNA) where: Base-Base interactions energy: -185.319 where: short stacking energy: -112.248 Base-Backbone interact. energy: -1.565 local terms energy: -178.984535 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -361.461938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.461938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.461938 (E_RNA) where: Base-Base interactions energy: -157.240 where: short stacking energy: -104.042 Base-Backbone interact. energy: -1.648 local terms energy: -166.574171 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: -36.000 (S_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: 409 Temperature: 0.900000 Total energy: -969.977484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.977484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.977484 (E_RNA) where: Base-Base interactions energy: -648.963 where: short stacking energy: -313.891 Base-Backbone interact. energy: -0.265 local terms energy: -320.749587 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -95.617 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: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -908.780436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.780436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.780436 (E_RNA) where: Base-Base interactions energy: -575.722 where: short stacking energy: -286.260 Base-Backbone interact. energy: 2.214 local terms energy: -299.272479 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -847.376911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.376911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.376911 (E_RNA) where: Base-Base interactions energy: -523.084 where: short stacking energy: -263.518 Base-Backbone interact. energy: -0.738 local terms energy: -287.555491 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -81.290 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -854.283163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.283163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.083163 (E_RNA) where: Base-Base interactions energy: -528.242 where: short stacking energy: -258.606 Base-Backbone interact. energy: 1.304 local terms energy: -293.145367 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -89.192 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -839.633077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.633077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.633077 (E_RNA) where: Base-Base interactions energy: -548.644 where: short stacking energy: -263.450 Base-Backbone interact. energy: -0.619 local terms energy: -254.370034 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -78.829 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -685.092009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.092009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.892009 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -219.430 Base-Backbone interact. energy: 1.883 local terms energy: -223.918638 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -616.865382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.865382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.865382 (E_RNA) where: Base-Base interactions energy: -367.705 where: short stacking energy: -184.933 Base-Backbone interact. energy: -0.129 local terms energy: -213.030644 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -417.084808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.084808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.084808 (E_RNA) where: Base-Base interactions energy: -198.558 where: short stacking energy: -113.811 Base-Backbone interact. energy: -0.071 local terms energy: -182.455880 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -370.443169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.443169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.443169 (E_RNA) where: Base-Base interactions energy: -148.842 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.532 local terms energy: -185.068915 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -364.737502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.737502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.737502 (E_RNA) where: Base-Base interactions energy: -159.115 where: short stacking energy: -90.662 Base-Backbone interact. energy: -1.473 local terms energy: -168.149470 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -961.336677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.336677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.336677 (E_RNA) where: Base-Base interactions energy: -630.644 where: short stacking energy: -313.152 Base-Backbone interact. energy: -0.467 local terms energy: -330.225779 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -46.945 tors. eta vs tors. theta energy: -96.865 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -896.337526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.337526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.337526 (E_RNA) where: Base-Base interactions energy: -575.855 where: short stacking energy: -272.366 Base-Backbone interact. energy: -0.488 local terms energy: -283.994065 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -80.804 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -854.358453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.358453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.358453 (E_RNA) where: Base-Base interactions energy: -540.822 where: short stacking energy: -265.934 Base-Backbone interact. energy: -0.305 local terms energy: -277.231755 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -75.275 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -832.900747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.900747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.100747 (E_RNA) where: Base-Base interactions energy: -523.093 where: short stacking energy: -266.703 Base-Backbone interact. energy: -0.383 local terms energy: -280.624433 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -83.734 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -818.953817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.953817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.753817 (E_RNA) where: Base-Base interactions energy: -510.299 where: short stacking energy: -242.809 Base-Backbone interact. energy: -1.311 local terms energy: -273.143102 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -72.984 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -659.689894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.689894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.489894 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -193.320 Base-Backbone interact. energy: -1.753 local terms energy: -238.845061 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -600.891814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.891814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.491814 (E_RNA) where: Base-Base interactions energy: -371.133 where: short stacking energy: -174.979 Base-Backbone interact. energy: 0.485 local terms energy: -197.844491 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -422.354419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.354419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.954419 (E_RNA) where: Base-Base interactions energy: -223.686 where: short stacking energy: -128.491 Base-Backbone interact. energy: 0.498 local terms energy: -166.766727 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -399.910274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.910274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.710274 (E_RNA) where: Base-Base interactions energy: -178.614 where: short stacking energy: -108.996 Base-Backbone interact. energy: 0.494 local terms energy: -187.589547 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -356.042159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.042159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.842159 (E_RNA) where: Base-Base interactions energy: -150.873 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.543 local terms energy: -170.425915 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -955.214028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.214028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.214028 (E_RNA) where: Base-Base interactions energy: -629.563 where: short stacking energy: -307.945 Base-Backbone interact. energy: -0.403 local terms energy: -325.248019 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -64.132 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -95.435 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -906.238295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.238295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.238295 (E_RNA) where: Base-Base interactions energy: -584.988 where: short stacking energy: -278.590 Base-Backbone interact. energy: -0.462 local terms energy: -284.788737 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -85.562 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -867.774090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.774090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.774090 (E_RNA) where: Base-Base interactions energy: -534.735 where: short stacking energy: -241.705 Base-Backbone interact. energy: -0.134 local terms energy: -296.905489 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -77.836 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -837.779263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.779263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.779263 (E_RNA) where: Base-Base interactions energy: -507.222 where: short stacking energy: -247.164 Base-Backbone interact. energy: -0.802 local terms energy: -293.754876 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -57.485 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -78.725 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -797.020900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.020900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.020900 (E_RNA) where: Base-Base interactions energy: -491.395 where: short stacking energy: -230.014 Base-Backbone interact. energy: -0.981 local terms energy: -268.644709 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -73.163 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -646.808608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.808608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.808608 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -181.358 Base-Backbone interact. energy: -1.927 local terms energy: -227.649621 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -618.502590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.502590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302590 (E_RNA) where: Base-Base interactions energy: -353.966 where: short stacking energy: -172.563 Base-Backbone interact. energy: -1.067 local terms energy: -229.269517 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -447.266356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.266356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.266356 (E_RNA) where: Base-Base interactions energy: -224.967 where: short stacking energy: -135.188 Base-Backbone interact. energy: -1.103 local terms energy: -185.196177 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -364.415110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.415110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.215110 (E_RNA) where: Base-Base interactions energy: -148.200 where: short stacking energy: -77.434 Base-Backbone interact. energy: 0.816 local terms energy: -182.830701 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -373.727228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.727228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.527228 (E_RNA) where: Base-Base interactions energy: -168.528 where: short stacking energy: -98.358 Base-Backbone interact. energy: -1.164 local terms energy: -169.835283 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -961.967123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.967123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.967123 (E_RNA) where: Base-Base interactions energy: -651.294 where: short stacking energy: -308.468 Base-Backbone interact. energy: -0.135 local terms energy: -310.537583 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -95.100 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -904.581450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.581450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.581450 (E_RNA) where: Base-Base interactions energy: -567.445 where: short stacking energy: -276.636 Base-Backbone interact. energy: -0.598 local terms energy: -300.538602 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -65.403 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -88.876 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -875.104128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.104128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.104128 (E_RNA) where: Base-Base interactions energy: -553.537 where: short stacking energy: -287.085 Base-Backbone interact. energy: -0.251 local terms energy: -285.315836 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -83.144 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -847.083181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.083181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.083181 (E_RNA) where: Base-Base interactions energy: -526.488 where: short stacking energy: -266.725 Base-Backbone interact. energy: -2.620 local terms energy: -281.975011 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -83.194 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -802.020038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.020038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.020038 (E_RNA) where: Base-Base interactions energy: -501.551 where: short stacking energy: -236.250 Base-Backbone interact. energy: -0.457 local terms energy: -264.011120 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -645.424550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.424550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.224550 (E_RNA) where: Base-Base interactions energy: -388.648 where: short stacking energy: -184.926 Base-Backbone interact. energy: -0.165 local terms energy: -222.411120 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -575.624720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.224720 (E_RNA) where: Base-Base interactions energy: -325.262 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.341 local terms energy: -217.621342 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -409.888999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.888999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.888999 (E_RNA) where: Base-Base interactions energy: -199.082 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.871 local terms energy: -173.936009 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -389.950192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.950192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.950192 (E_RNA) where: Base-Base interactions energy: -166.108 where: short stacking energy: -98.174 Base-Backbone interact. energy: -0.946 local terms energy: -186.895715 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -373.895299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.895299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.695299 (E_RNA) where: Base-Base interactions energy: -178.364 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.584 local terms energy: -160.747989 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -982.415388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.415388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.415388 (E_RNA) where: Base-Base interactions energy: -653.547 where: short stacking energy: -312.765 Base-Backbone interact. energy: -0.405 local terms energy: -328.463665 where: bonds (distance) C4'-P energy: -57.459 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -99.032 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -917.830453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.830453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.830453 (E_RNA) where: Base-Base interactions energy: -578.008 where: short stacking energy: -296.079 Base-Backbone interact. energy: -0.001 local terms energy: -303.821254 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -90.179 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -856.294838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.294838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.294838 (E_RNA) where: Base-Base interactions energy: -542.882 where: short stacking energy: -270.839 Base-Backbone interact. energy: -0.085 local terms energy: -277.328635 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: -36.000 (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: 413 Temperature: 1.050000 Total energy: -835.931591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.931591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.931591 (E_RNA) where: Base-Base interactions energy: -525.887 where: short stacking energy: -259.113 Base-Backbone interact. energy: -0.593 local terms energy: -273.451932 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -73.887 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -781.918700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.918700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.918700 (E_RNA) where: Base-Base interactions energy: -480.098 where: short stacking energy: -243.864 Base-Backbone interact. energy: -0.659 local terms energy: -265.161381 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -640.629745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.629745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.629745 (E_RNA) where: Base-Base interactions energy: -372.486 where: short stacking energy: -179.305 Base-Backbone interact. energy: -1.538 local terms energy: -230.605085 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -623.866160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.866160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866160 (E_RNA) where: Base-Base interactions energy: -372.407 where: short stacking energy: -194.149 Base-Backbone interact. energy: 1.658 local terms energy: -217.117340 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -402.392274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.392274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.392274 (E_RNA) where: Base-Base interactions energy: -173.211 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.662 local terms energy: -192.519922 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -404.820214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.820214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.820214 (E_RNA) where: Base-Base interactions energy: -181.895 where: short stacking energy: -97.291 Base-Backbone interact. energy: 3.188 local terms energy: -190.113475 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -388.439630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.439630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.239630 (E_RNA) where: Base-Base interactions energy: -200.547 where: short stacking energy: -102.418 Base-Backbone interact. energy: 0.909 local terms energy: -154.601824 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -949.819791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.819791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.819791 (E_RNA) where: Base-Base interactions energy: -641.297 where: short stacking energy: -319.352 Base-Backbone interact. energy: 0.003 local terms energy: -308.526701 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -70.676 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -96.624 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -909.552759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.552759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.552759 (E_RNA) where: Base-Base interactions energy: -578.997 where: short stacking energy: -286.603 Base-Backbone interact. energy: 1.083 local terms energy: -295.638724 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -60.897 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -853.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.511280 (E_RNA) where: Base-Base interactions energy: -544.136 where: short stacking energy: -267.966 Base-Backbone interact. energy: -1.266 local terms energy: -272.108679 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -82.327 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -850.235693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.235693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.235693 (E_RNA) where: Base-Base interactions energy: -542.968 where: short stacking energy: -278.903 Base-Backbone interact. energy: -0.062 local terms energy: -271.206551 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -76.840 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -793.630375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.630375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.630375 (E_RNA) where: Base-Base interactions energy: -501.133 where: short stacking energy: -257.412 Base-Backbone interact. energy: -0.379 local terms energy: -256.118609 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -80.369 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -647.227687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.227687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227687 (E_RNA) where: Base-Base interactions energy: -377.550 where: short stacking energy: -202.728 Base-Backbone interact. energy: -0.452 local terms energy: -233.225462 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -609.370227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.370227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370227 (E_RNA) where: Base-Base interactions energy: -360.226 where: short stacking energy: -179.951 Base-Backbone interact. energy: -0.407 local terms energy: -212.736859 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -426.962384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.962384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.962384 (E_RNA) where: Base-Base interactions energy: -229.847 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.563 local terms energy: -160.553015 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -402.384398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.384398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.184398 (E_RNA) where: Base-Base interactions energy: -203.221 where: short stacking energy: -113.165 Base-Backbone interact. energy: -1.429 local terms energy: -163.533794 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: -34.200 (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: 414 Temperature: 1.350000 Total energy: -350.797544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.797544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.797544 (E_RNA) where: Base-Base interactions energy: -167.981 where: short stacking energy: -72.640 Base-Backbone interact. energy: -1.856 local terms energy: -144.960264 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: 7.888 Dist. restrs. and SS energy: -36.000 (S_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: 415 Temperature: 0.900000 Total energy: -960.768491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.768491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.768491 (E_RNA) where: Base-Base interactions energy: -639.401 where: short stacking energy: -317.309 Base-Backbone interact. energy: -0.152 local terms energy: -321.214906 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -99.100 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -911.175031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.175031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.975031 (E_RNA) where: Base-Base interactions energy: -577.005 where: short stacking energy: -285.085 Base-Backbone interact. energy: -0.387 local terms energy: -299.583417 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -86.671 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -867.034044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.034044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.034044 (E_RNA) where: Base-Base interactions energy: -553.260 where: short stacking energy: -260.526 Base-Backbone interact. energy: -1.228 local terms energy: -276.546244 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -77.585 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -836.507268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.507268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.307268 (E_RNA) where: Base-Base interactions energy: -520.651 where: short stacking energy: -265.184 Base-Backbone interact. energy: -0.368 local terms energy: -281.288543 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -826.087683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.087683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.687683 (E_RNA) where: Base-Base interactions energy: -529.920 where: short stacking energy: -250.832 Base-Backbone interact. energy: -0.083 local terms energy: -263.684891 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -646.475935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.475935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.275935 (E_RNA) where: Base-Base interactions energy: -384.221 where: short stacking energy: -190.297 Base-Backbone interact. energy: -0.716 local terms energy: -227.338032 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -578.108727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.108727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.108727 (E_RNA) where: Base-Base interactions energy: -313.745 where: short stacking energy: -153.419 Base-Backbone interact. energy: -1.486 local terms energy: -226.877731 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -389.037144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.037144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.837144 (E_RNA) where: Base-Base interactions energy: -171.642 where: short stacking energy: -99.014 Base-Backbone interact. energy: 1.841 local terms energy: -185.036020 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -397.864009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.864009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.864009 (E_RNA) where: Base-Base interactions energy: -185.816 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.175 local terms energy: -175.872986 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -371.830595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.830595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.830595 (E_RNA) where: Base-Base interactions energy: -175.432 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.428 local terms energy: -159.970690 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: -36.000 (S_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: 416 Temperature: 0.900000 Total energy: -976.789013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.789013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.789013 (E_RNA) where: Base-Base interactions energy: -656.822 where: short stacking energy: -317.067 Base-Backbone interact. energy: -0.909 local terms energy: -319.058422 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -98.659 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -900.426800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.426800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.226800 (E_RNA) where: Base-Base interactions energy: -562.096 where: short stacking energy: -296.216 Base-Backbone interact. energy: 0.375 local terms energy: -304.505591 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -62.149 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -92.263 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -857.390373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.390373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.190373 (E_RNA) where: Base-Base interactions energy: -547.938 where: short stacking energy: -269.504 Base-Backbone interact. energy: -1.393 local terms energy: -273.859841 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -86.820 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -847.719619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.719619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.719619 (E_RNA) where: Base-Base interactions energy: -523.005 where: short stacking energy: -258.410 Base-Backbone interact. energy: -0.510 local terms energy: -288.204406 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -76.661 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -831.764639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.764639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.764639 (E_RNA) where: Base-Base interactions energy: -529.242 where: short stacking energy: -253.695 Base-Backbone interact. energy: 0.379 local terms energy: -266.901922 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -80.712 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -629.966816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.966816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.966816 (E_RNA) where: Base-Base interactions energy: -342.998 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.669 local terms energy: -250.300063 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -607.747993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.747993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747993 (E_RNA) where: Base-Base interactions energy: -354.397 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.677 local terms energy: -216.673887 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -439.782046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.782046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.782046 (E_RNA) where: Base-Base interactions energy: -217.547 where: short stacking energy: -130.781 Base-Backbone interact. energy: -1.421 local terms energy: -184.814028 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -392.009461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.009461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.009461 (E_RNA) where: Base-Base interactions energy: -176.558 where: short stacking energy: -101.733 Base-Backbone interact. energy: -1.707 local terms energy: -177.744448 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -368.116476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.116476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.116476 (E_RNA) where: Base-Base interactions energy: -141.797 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.551 local terms energy: -189.768449 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: -36.000 (S_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: 417 Temperature: 0.900000 Total energy: -959.963598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.963598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.963598 (E_RNA) where: Base-Base interactions energy: -647.290 where: short stacking energy: -312.589 Base-Backbone interact. energy: -1.176 local terms energy: -311.497325 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -44.823 tors. eta vs tors. theta energy: -101.304 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -895.314581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.314581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.314581 (E_RNA) where: Base-Base interactions energy: -568.338 where: short stacking energy: -276.687 Base-Backbone interact. energy: -0.632 local terms energy: -290.344882 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -91.669 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -876.670426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.670426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.270426 (E_RNA) where: Base-Base interactions energy: -571.032 where: short stacking energy: -284.790 Base-Backbone interact. energy: -1.097 local terms energy: -272.140694 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -86.184 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -834.479624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.479624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.879624 (E_RNA) where: Base-Base interactions energy: -519.229 where: short stacking energy: -247.728 Base-Backbone interact. energy: -0.139 local terms energy: -284.511452 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -79.824 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -828.011343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.011343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.011343 (E_RNA) where: Base-Base interactions energy: -512.653 where: short stacking energy: -257.359 Base-Backbone interact. energy: -0.956 local terms energy: -278.403003 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -87.772 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -651.802412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.802412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.802412 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -204.533 Base-Backbone interact. energy: -0.279 local terms energy: -229.305662 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -617.251946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.251946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.251946 (E_RNA) where: Base-Base interactions energy: -356.398 where: short stacking energy: -168.281 Base-Backbone interact. energy: 3.553 local terms energy: -228.407136 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -444.359018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.359018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.359018 (E_RNA) where: Base-Base interactions energy: -221.326 where: short stacking energy: -119.693 Base-Backbone interact. energy: -0.550 local terms energy: -186.483506 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -389.106378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.106378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.706378 (E_RNA) where: Base-Base interactions energy: -174.221 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.623 local terms energy: -181.863029 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: -32.400 (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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -362.557401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.557401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.557401 (E_RNA) where: Base-Base interactions energy: -158.101 where: short stacking energy: -95.317 Base-Backbone interact. energy: -1.137 local terms energy: -167.319339 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: -36.000 (S_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: 418 Temperature: 0.900000 Total energy: -961.948180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.948180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.948180 (E_RNA) where: Base-Base interactions energy: -645.534 where: short stacking energy: -322.850 Base-Backbone interact. energy: -0.709 local terms energy: -315.705041 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -100.870 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: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -893.396985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.396985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.396985 (E_RNA) where: Base-Base interactions energy: -562.184 where: short stacking energy: -272.162 Base-Backbone interact. energy: -0.578 local terms energy: -294.635545 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -86.224 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -872.738997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.738997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.738997 (E_RNA) where: Base-Base interactions energy: -562.634 where: short stacking energy: -289.226 Base-Backbone interact. energy: 1.393 local terms energy: -275.497806 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -88.172 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -829.033223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.033223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.033223 (E_RNA) where: Base-Base interactions energy: -530.955 where: short stacking energy: -274.697 Base-Backbone interact. energy: -0.378 local terms energy: -261.700880 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -84.608 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -820.126512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.126512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.926512 (E_RNA) where: Base-Base interactions energy: -523.319 where: short stacking energy: -242.334 Base-Backbone interact. energy: 0.792 local terms energy: -263.400240 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -627.846666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.846666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.846666 (E_RNA) where: Base-Base interactions energy: -368.180 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.674 local terms energy: -222.992450 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -637.995787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.995787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.995787 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -169.212 Base-Backbone interact. energy: 1.083 local terms energy: -236.219672 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -412.261469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.261469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.261469 (E_RNA) where: Base-Base interactions energy: -194.804 where: short stacking energy: -129.480 Base-Backbone interact. energy: 2.371 local terms energy: -183.827937 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -16.592 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -412.025289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.025289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.025289 (E_RNA) where: Base-Base interactions energy: -180.012 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.201 local terms energy: -195.811882 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -429.074703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.074703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.074703 (E_RNA) where: Base-Base interactions energy: -200.005 where: short stacking energy: -133.446 Base-Backbone interact. energy: 1.336 local terms energy: -194.406083 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: -36.000 (S_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: 419 Temperature: 0.900000 Total energy: -965.075883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.075883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.075883 (E_RNA) where: Base-Base interactions energy: -645.893 where: short stacking energy: -315.001 Base-Backbone interact. energy: -0.934 local terms energy: -318.248989 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -99.676 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -904.809980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.809980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.809980 (E_RNA) where: Base-Base interactions energy: -563.039 where: short stacking energy: -261.907 Base-Backbone interact. energy: -0.786 local terms energy: -304.984788 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -85.635 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -873.083204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.083204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.083204 (E_RNA) where: Base-Base interactions energy: -554.489 where: short stacking energy: -272.159 Base-Backbone interact. energy: -1.166 local terms energy: -281.427905 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -85.624 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -828.492386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.492386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.492386 (E_RNA) where: Base-Base interactions energy: -517.298 where: short stacking energy: -249.211 Base-Backbone interact. energy: -0.176 local terms energy: -275.018451 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -79.566 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -830.536338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.536338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.336338 (E_RNA) where: Base-Base interactions energy: -518.671 where: short stacking energy: -261.525 Base-Backbone interact. energy: -0.648 local terms energy: -277.016778 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -634.590053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.590053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.590053 (E_RNA) where: Base-Base interactions energy: -378.390 where: short stacking energy: -184.660 Base-Backbone interact. energy: 0.579 local terms energy: -220.779254 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -598.299142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299142 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.279 local terms energy: -181.762821 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -427.015209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.015209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.015209 (E_RNA) where: Base-Base interactions energy: -203.016 where: short stacking energy: -126.249 Base-Backbone interact. energy: -0.645 local terms energy: -187.354740 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -387.789863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.789863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.189863 (E_RNA) where: Base-Base interactions energy: -183.931 where: short stacking energy: -116.692 Base-Backbone interact. energy: 1.872 local terms energy: -175.130746 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -365.430707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.430707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.230707 (E_RNA) where: Base-Base interactions energy: -172.067 where: short stacking energy: -91.542 Base-Backbone interact. energy: 1.653 local terms energy: -160.816729 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -963.122986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.122986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.122986 (E_RNA) where: Base-Base interactions energy: -642.961 where: short stacking energy: -318.085 Base-Backbone interact. energy: -0.043 local terms energy: -320.118475 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -100.322 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -899.146032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.146032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.146032 (E_RNA) where: Base-Base interactions energy: -575.646 where: short stacking energy: -281.178 Base-Backbone interact. energy: 1.992 local terms energy: -289.492221 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -85.420 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -874.451641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.451641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.251641 (E_RNA) where: Base-Base interactions energy: -552.058 where: short stacking energy: -252.088 Base-Backbone interact. energy: -0.571 local terms energy: -287.621940 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -79.916 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -838.855678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.855678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.855678 (E_RNA) where: Base-Base interactions energy: -535.628 where: short stacking energy: -263.755 Base-Backbone interact. energy: -0.597 local terms energy: -266.630409 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -74.875 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -819.852228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.852228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.852228 (E_RNA) where: Base-Base interactions energy: -520.835 where: short stacking energy: -257.502 Base-Backbone interact. energy: -0.480 local terms energy: -262.537166 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -642.074172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.074172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.074172 (E_RNA) where: Base-Base interactions energy: -372.686 where: short stacking energy: -181.549 Base-Backbone interact. energy: -1.009 local terms energy: -232.379504 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -608.863183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.863183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863183 (E_RNA) where: Base-Base interactions energy: -354.451 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.785 local terms energy: -217.626860 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -423.457939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.457939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.457939 (E_RNA) where: Base-Base interactions energy: -186.433 where: short stacking energy: -103.958 Base-Backbone interact. energy: -0.599 local terms energy: -200.426139 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -414.624974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.624974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.624974 (E_RNA) where: Base-Base interactions energy: -218.245 where: short stacking energy: -126.174 Base-Backbone interact. energy: 0.462 local terms energy: -160.841495 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -379.176799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.176799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.176799 (E_RNA) where: Base-Base interactions energy: -165.609 where: short stacking energy: -85.651 Base-Backbone interact. energy: 1.779 local terms energy: -179.347444 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: -36.000 (S_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: 421 Temperature: 0.900000 Total energy: -957.884658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.884658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.884658 (E_RNA) where: Base-Base interactions energy: -651.322 where: short stacking energy: -311.015 Base-Backbone interact. energy: -0.654 local terms energy: -305.908902 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -100.001 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -910.089054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.089054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.889054 (E_RNA) where: Base-Base interactions energy: -577.957 where: short stacking energy: -278.731 Base-Backbone interact. energy: -0.081 local terms energy: -297.850315 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -83.750 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -894.988926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.988926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.788926 (E_RNA) where: Base-Base interactions energy: -566.186 where: short stacking energy: -278.296 Base-Backbone interact. energy: -0.690 local terms energy: -293.912734 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -61.751 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -86.869 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -824.612121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.612121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.612121 (E_RNA) where: Base-Base interactions energy: -511.573 where: short stacking energy: -248.708 Base-Backbone interact. energy: -0.351 local terms energy: -276.688937 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -71.303 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -815.209479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.209479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.009479 (E_RNA) where: Base-Base interactions energy: -515.562 where: short stacking energy: -259.296 Base-Backbone interact. energy: 1.948 local terms energy: -267.395281 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -57.103 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -74.436 Dist. restrs. and SS energy: -34.200 (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: 421 Temperature: 1.150000 Total energy: -637.608452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.608452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608452 (E_RNA) where: Base-Base interactions energy: -366.457 where: short stacking energy: -169.522 Base-Backbone interact. energy: -2.770 local terms energy: -232.381264 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -624.481556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.481556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481556 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -191.312 Base-Backbone interact. energy: -0.505 local terms energy: -225.202591 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -404.683694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.683694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.483694 (E_RNA) where: Base-Base interactions energy: -207.838 where: short stacking energy: -101.051 Base-Backbone interact. energy: 3.157 local terms energy: -165.803162 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -391.086688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.086688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.886688 (E_RNA) where: Base-Base interactions energy: -174.576 where: short stacking energy: -114.102 Base-Backbone interact. energy: -0.473 local terms energy: -181.837630 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -360.490356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.490356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.290356 (E_RNA) where: Base-Base interactions energy: -152.331 where: short stacking energy: -82.145 Base-Backbone interact. energy: 0.067 local terms energy: -174.026931 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: -34.200 (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: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -907.715855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.715855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.715855 (E_RNA) where: Base-Base interactions energy: -578.166 where: short stacking energy: -266.319 Base-Backbone interact. energy: -1.679 local terms energy: -291.870631 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -77.611 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -940.800261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.800261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.800261 (E_RNA) where: Base-Base interactions energy: -639.572 where: short stacking energy: -316.151 Base-Backbone interact. energy: 0.518 local terms energy: -301.746620 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -101.794 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: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -888.678524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.678524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.678524 (E_RNA) where: Base-Base interactions energy: -561.895 where: short stacking energy: -288.230 Base-Backbone interact. energy: -0.231 local terms energy: -290.552323 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -85.726 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -827.117578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.117578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.117578 (E_RNA) where: Base-Base interactions energy: -524.613 where: short stacking energy: -248.006 Base-Backbone interact. energy: -0.215 local terms energy: -266.290072 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -72.973 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -840.685436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.685436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.685436 (E_RNA) where: Base-Base interactions energy: -540.336 where: short stacking energy: -266.340 Base-Backbone interact. energy: -0.517 local terms energy: -263.833125 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -64.662 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -77.138 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -600.665024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.665024 (E_RNA) where: Base-Base interactions energy: -357.996 where: short stacking energy: -180.064 Base-Backbone interact. energy: -0.651 local terms energy: -206.017605 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -664.326280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.326280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.126280 (E_RNA) where: Base-Base interactions energy: -403.150 where: short stacking energy: -207.648 Base-Backbone interact. energy: 3.224 local terms energy: -230.200603 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -415.076274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.076274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.076274 (E_RNA) where: Base-Base interactions energy: -202.827 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.071 local terms energy: -176.178277 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -426.676569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.676569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.476569 (E_RNA) where: Base-Base interactions energy: -194.768 where: short stacking energy: -112.265 Base-Backbone interact. energy: -0.472 local terms energy: -197.237006 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -375.671589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.671589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.471589 (E_RNA) where: Base-Base interactions energy: -164.425 where: short stacking energy: -90.177 Base-Backbone interact. energy: -1.147 local terms energy: -175.898897 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: -34.200 (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: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -917.922678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.922678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.922678 (E_RNA) where: Base-Base interactions energy: -582.300 where: short stacking energy: -275.981 Base-Backbone interact. energy: -1.389 local terms energy: -298.233830 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -84.243 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -931.372448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.372448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.372448 (E_RNA) where: Base-Base interactions energy: -634.790 where: short stacking energy: -308.249 Base-Backbone interact. energy: -1.428 local terms energy: -295.154848 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -98.225 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -880.109500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.109500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.109500 (E_RNA) where: Base-Base interactions energy: -565.153 where: short stacking energy: -276.167 Base-Backbone interact. energy: -0.080 local terms energy: -278.877164 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -851.188081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.188081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.188081 (E_RNA) where: Base-Base interactions energy: -545.280 where: short stacking energy: -269.626 Base-Backbone interact. energy: -2.068 local terms energy: -267.840151 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -72.496 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -815.153873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.153873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.153873 (E_RNA) where: Base-Base interactions energy: -504.696 where: short stacking energy: -263.843 Base-Backbone interact. energy: -0.723 local terms energy: -273.734423 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -658.647346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.647346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.447346 (E_RNA) where: Base-Base interactions energy: -397.609 where: short stacking energy: -177.921 Base-Backbone interact. energy: -0.771 local terms energy: -226.067356 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -602.396169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.396169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.196168 (E_RNA) where: Base-Base interactions energy: -354.801 where: short stacking energy: -178.749 Base-Backbone interact. energy: 0.063 local terms energy: -213.457458 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -418.919477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.919477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.919477 (E_RNA) where: Base-Base interactions energy: -204.076 where: short stacking energy: -129.764 Base-Backbone interact. energy: -1.026 local terms energy: -177.818039 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -424.740034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.740034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.740034 (E_RNA) where: Base-Base interactions energy: -219.683 where: short stacking energy: -107.774 Base-Backbone interact. energy: 2.726 local terms energy: -171.783092 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -358.222232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.222232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.622232 (E_RNA) where: Base-Base interactions energy: -156.303 where: short stacking energy: -86.481 Base-Backbone interact. energy: 0.192 local terms energy: -171.511350 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: 2.290 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -941.951204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.951204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.951204 (E_RNA) where: Base-Base interactions energy: -627.635 where: short stacking energy: -304.759 Base-Backbone interact. energy: -0.430 local terms energy: -313.886270 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -66.413 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -98.656 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -890.072380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.072380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.072380 (E_RNA) where: Base-Base interactions energy: -564.858 where: short stacking energy: -266.528 Base-Backbone interact. energy: -0.605 local terms energy: -288.609153 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -82.668 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -890.764362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.764362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.764362 (E_RNA) where: Base-Base interactions energy: -570.867 where: short stacking energy: -288.565 Base-Backbone interact. energy: 2.384 local terms energy: -286.281817 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -59.344 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -91.575 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -820.804682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.804682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.604682 (E_RNA) where: Base-Base interactions energy: -515.881 where: short stacking energy: -240.514 Base-Backbone interact. energy: 0.473 local terms energy: -271.196855 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -73.422 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -778.654420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.654420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.654420 (E_RNA) where: Base-Base interactions energy: -480.491 where: short stacking energy: -238.943 Base-Backbone interact. energy: -0.269 local terms energy: -261.894195 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -651.608236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.608236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.608236 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -187.246 Base-Backbone interact. energy: -0.861 local terms energy: -236.821972 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -607.257155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.257155 (E_RNA) where: Base-Base interactions energy: -353.147 where: short stacking energy: -169.188 Base-Backbone interact. energy: 1.335 local terms energy: -219.445364 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -472.107409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.107409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.107409 (E_RNA) where: Base-Base interactions energy: -231.465 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.020 local terms energy: -204.622507 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -389.416245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.416245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.216245 (E_RNA) where: Base-Base interactions energy: -179.354 where: short stacking energy: -91.137 Base-Backbone interact. energy: 2.428 local terms energy: -178.290251 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -362.488435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.488435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.488435 (E_RNA) where: Base-Base interactions energy: -174.173 where: short stacking energy: -108.920 Base-Backbone interact. energy: 1.788 local terms energy: -154.102778 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: -36.000 (S_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: 425 Temperature: 0.900000 Total energy: -960.386478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.386478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.386478 (E_RNA) where: Base-Base interactions energy: -645.399 where: short stacking energy: -297.218 Base-Backbone interact. energy: 0.338 local terms energy: -315.325707 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -95.200 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -908.022882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.022882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.822882 (E_RNA) where: Base-Base interactions energy: -568.637 where: short stacking energy: -292.380 Base-Backbone interact. energy: -0.715 local terms energy: -304.470838 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -88.516 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -878.281208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.281208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.281208 (E_RNA) where: Base-Base interactions energy: -553.003 where: short stacking energy: -257.478 Base-Backbone interact. energy: -2.000 local terms energy: -287.278649 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -82.737 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -853.649432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.649432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.649432 (E_RNA) where: Base-Base interactions energy: -538.719 where: short stacking energy: -265.946 Base-Backbone interact. energy: -1.381 local terms energy: -277.548971 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -86.818 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -756.613209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.613209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.413209 (E_RNA) where: Base-Base interactions energy: -457.656 where: short stacking energy: -230.238 Base-Backbone interact. energy: -0.653 local terms energy: -264.104184 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: -34.200 (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: 425 Temperature: 1.150000 Total energy: -661.647770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.647770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.447770 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -186.098 Base-Backbone interact. energy: -0.257 local terms energy: -238.488053 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -626.686498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.686498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.686498 (E_RNA) where: Base-Base interactions energy: -371.740 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.688 local terms energy: -218.258877 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -467.983747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.983747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.783747 (E_RNA) where: Base-Base interactions energy: -233.624 where: short stacking energy: -121.483 Base-Backbone interact. energy: -1.070 local terms energy: -199.089837 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -416.977527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.977527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.577527 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -122.554 Base-Backbone interact. energy: 2.280 local terms energy: -174.670455 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: -32.400 (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: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -371.647617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.647617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.647617 (E_RNA) where: Base-Base interactions energy: -176.940 where: short stacking energy: -85.119 Base-Backbone interact. energy: -0.998 local terms energy: -157.709195 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -921.776324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.776324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.776324 (E_RNA) where: Base-Base interactions energy: -587.907 where: short stacking energy: -288.309 Base-Backbone interact. energy: -0.307 local terms energy: -297.562112 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -84.406 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -934.913083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.913083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.913083 (E_RNA) where: Base-Base interactions energy: -635.704 where: short stacking energy: -312.788 Base-Backbone interact. energy: -0.422 local terms energy: -298.787471 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -97.159 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -855.627080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.627080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.427080 (E_RNA) where: Base-Base interactions energy: -541.763 where: short stacking energy: -256.701 Base-Backbone interact. energy: -1.522 local terms energy: -278.142559 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -84.412 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -870.229387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.229387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.029387 (E_RNA) where: Base-Base interactions energy: -554.831 where: short stacking energy: -270.298 Base-Backbone interact. energy: -0.191 local terms energy: -281.006961 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -82.702 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -779.356392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.356392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.156392 (E_RNA) where: Base-Base interactions energy: -495.311 where: short stacking energy: -243.101 Base-Backbone interact. energy: -0.342 local terms energy: -249.503111 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: -34.200 (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: 426 Temperature: 1.150000 Total energy: -659.589770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.589770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.589770 (E_RNA) where: Base-Base interactions energy: -390.119 where: short stacking energy: -200.832 Base-Backbone interact. energy: -0.438 local terms energy: -233.032380 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -645.969551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.969551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.969551 (E_RNA) where: Base-Base interactions energy: -397.937 where: short stacking energy: -163.953 Base-Backbone interact. energy: 0.097 local terms energy: -212.129068 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -449.911227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.911227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.911227 (E_RNA) where: Base-Base interactions energy: -220.813 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.045 local terms energy: -193.053431 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -412.553687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.553687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.153687 (E_RNA) where: Base-Base interactions energy: -215.576 where: short stacking energy: -98.932 Base-Backbone interact. energy: 1.071 local terms energy: -165.649100 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: -32.400 (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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -364.050387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.050387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.650387 (E_RNA) where: Base-Base interactions energy: -169.896 where: short stacking energy: -90.179 Base-Backbone interact. energy: 1.313 local terms energy: -163.067515 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -919.927499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.927499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.927499 (E_RNA) where: Base-Base interactions energy: -571.883 where: short stacking energy: -277.390 Base-Backbone interact. energy: 0.585 local terms energy: -312.629584 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -57.961 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -943.840085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.840085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.840085 (E_RNA) where: Base-Base interactions energy: -628.474 where: short stacking energy: -309.049 Base-Backbone interact. energy: -0.561 local terms energy: -314.805675 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -99.305 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -868.354325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.354325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.354325 (E_RNA) where: Base-Base interactions energy: -541.816 where: short stacking energy: -260.178 Base-Backbone interact. energy: 0.669 local terms energy: -291.206980 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -85.911 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -838.153035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.153035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.153035 (E_RNA) where: Base-Base interactions energy: -517.653 where: short stacking energy: -255.725 Base-Backbone interact. energy: -1.304 local terms energy: -283.195271 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -81.785 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -737.387257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.387257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.987257 (E_RNA) where: Base-Base interactions energy: -458.943 where: short stacking energy: -234.010 Base-Backbone interact. energy: -0.370 local terms energy: -245.674395 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -659.312257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.312257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.312257 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -190.919 Base-Backbone interact. energy: -2.663 local terms energy: -215.980329 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -639.655093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.655093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.455093 (E_RNA) where: Base-Base interactions energy: -394.617 where: short stacking energy: -197.697 Base-Backbone interact. energy: -1.013 local terms energy: -209.824382 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -405.636947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.636947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.636947 (E_RNA) where: Base-Base interactions energy: -197.075 where: short stacking energy: -118.840 Base-Backbone interact. energy: 0.463 local terms energy: -173.024451 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -404.454379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.454379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.254379 (E_RNA) where: Base-Base interactions energy: -212.883 where: short stacking energy: -119.324 Base-Backbone interact. energy: 1.129 local terms energy: -158.500198 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -365.704434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.704434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.704434 (E_RNA) where: Base-Base interactions energy: -161.842 where: short stacking energy: -85.830 Base-Backbone interact. energy: -1.047 local terms energy: -166.815225 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: -36.000 (S_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: 428 Temperature: 0.900000 Total energy: -951.985536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.985536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.985536 (E_RNA) where: Base-Base interactions energy: -641.052 where: short stacking energy: -314.246 Base-Backbone interact. energy: -0.057 local terms energy: -310.876189 where: bonds (distance) C4'-P energy: -56.026 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -63.998 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -101.062 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: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -900.472095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.472095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.272095 (E_RNA) where: Base-Base interactions energy: -570.153 where: short stacking energy: -278.177 Base-Backbone interact. energy: -0.334 local terms energy: -295.785051 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -87.234 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -879.471036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.471036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.471036 (E_RNA) where: Base-Base interactions energy: -559.028 where: short stacking energy: -272.529 Base-Backbone interact. energy: -0.771 local terms energy: -283.672455 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -88.565 Dist. restrs. and SS energy: -36.000 (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: 428 Temperature: 1.050000 Total energy: -859.683929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.683929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.683929 (E_RNA) where: Base-Base interactions energy: -528.818 where: short stacking energy: -267.518 Base-Backbone interact. energy: -0.574 local terms energy: -294.291680 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -89.399 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -793.597661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.597661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.597661 (E_RNA) where: Base-Base interactions energy: -486.058 where: short stacking energy: -235.536 Base-Backbone interact. energy: -0.216 local terms energy: -271.323677 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -65.688 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -672.923936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.923936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.923936 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -188.685 Base-Backbone interact. energy: -0.675 local terms energy: -222.318667 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -647.197801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.197801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.197801 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -184.498 Base-Backbone interact. energy: 2.355 local terms energy: -218.359557 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -425.475029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.475029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.475029 (E_RNA) where: Base-Base interactions energy: -204.110 where: short stacking energy: -120.013 Base-Backbone interact. energy: -0.390 local terms energy: -184.975375 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -360.114373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.114373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.114373 (E_RNA) where: Base-Base interactions energy: -162.075 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.083 local terms energy: -161.955604 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -344.252129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.252129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.252129 (E_RNA) where: Base-Base interactions energy: -165.751 where: short stacking energy: -74.585 Base-Backbone interact. energy: 3.104 local terms energy: -145.604964 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: -36.000 (S_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: 429 Temperature: 0.900000 Total energy: -943.877294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.877294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.877294 (E_RNA) where: Base-Base interactions energy: -636.413 where: short stacking energy: -308.597 Base-Backbone interact. energy: -0.373 local terms energy: -307.091766 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -97.168 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -908.338469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.338469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.338469 (E_RNA) where: Base-Base interactions energy: -577.423 where: short stacking energy: -280.683 Base-Backbone interact. energy: -0.507 local terms energy: -294.408501 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -84.525 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -893.043943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.043943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.043943 (E_RNA) where: Base-Base interactions energy: -576.457 where: short stacking energy: -284.481 Base-Backbone interact. energy: -0.205 local terms energy: -280.382316 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -86.757 Dist. restrs. and SS energy: -36.000 (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: 429 Temperature: 1.050000 Total energy: -858.510920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.510920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.110920 (E_RNA) where: Base-Base interactions energy: -555.732 where: short stacking energy: -266.682 Base-Backbone interact. energy: 0.293 local terms energy: -270.671428 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -79.995 Dist. restrs. and SS energy: -32.400 (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: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -753.281258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.281258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.281258 (E_RNA) where: Base-Base interactions energy: -467.739 where: short stacking energy: -240.124 Base-Backbone interact. energy: -0.007 local terms energy: -249.534816 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -72.952 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -603.722211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.722211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522211 (E_RNA) where: Base-Base interactions energy: -351.363 where: short stacking energy: -165.303 Base-Backbone interact. energy: 1.038 local terms energy: -219.197560 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: -34.200 (S_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: 429 Temperature: 1.200000 Total energy: -648.356450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.356450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.356450 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -189.404 Base-Backbone interact. energy: 0.972 local terms energy: -212.105230 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -398.164769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.164769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.164769 (E_RNA) where: Base-Base interactions energy: -169.655 where: short stacking energy: -91.583 Base-Backbone interact. energy: 0.295 local terms energy: -192.804812 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -410.955007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.955007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.955007 (E_RNA) where: Base-Base interactions energy: -196.622 where: short stacking energy: -109.688 Base-Backbone interact. energy: -1.105 local terms energy: -177.228506 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -341.098312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.098312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.698312 (E_RNA) where: Base-Base interactions energy: -139.513 where: short stacking energy: -77.251 Base-Backbone interact. energy: -0.960 local terms energy: -168.225306 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -946.958870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.958870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.958870 (E_RNA) where: Base-Base interactions energy: -648.830 where: short stacking energy: -316.753 Base-Backbone interact. energy: -0.225 local terms energy: -297.904076 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -62.516 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -95.324 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -919.191074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.191074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.191074 (E_RNA) where: Base-Base interactions energy: -600.345 where: short stacking energy: -298.330 Base-Backbone interact. energy: 0.886 local terms energy: -283.731738 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -876.092180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.092180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.092180 (E_RNA) where: Base-Base interactions energy: -565.263 where: short stacking energy: -280.227 Base-Backbone interact. energy: -0.129 local terms energy: -274.700377 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -83.074 Dist. restrs. and SS energy: -36.000 (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: 430 Temperature: 1.050000 Total energy: -838.466237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.466237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.466237 (E_RNA) where: Base-Base interactions energy: -539.857 where: short stacking energy: -252.276 Base-Backbone interact. energy: -2.751 local terms energy: -259.857736 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -76.112 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -808.036241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.036241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.036241 (E_RNA) where: Base-Base interactions energy: -516.047 where: short stacking energy: -250.634 Base-Backbone interact. energy: -0.284 local terms energy: -255.705532 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -73.761 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -639.468401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.468401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468401 (E_RNA) where: Base-Base interactions energy: -387.350 where: short stacking energy: -192.413 Base-Backbone interact. energy: -0.491 local terms energy: -215.627252 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -639.701961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.701961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501961 (E_RNA) where: Base-Base interactions energy: -392.588 where: short stacking energy: -199.213 Base-Backbone interact. energy: -0.256 local terms energy: -212.657276 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -409.410410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.410410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.210410 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -119.447 Base-Backbone interact. energy: -0.748 local terms energy: -172.251391 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -386.615620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.615620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.615620 (E_RNA) where: Base-Base interactions energy: -199.659 where: short stacking energy: -120.139 Base-Backbone interact. energy: 0.074 local terms energy: -151.030677 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -356.593963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.593963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.393963 (E_RNA) where: Base-Base interactions energy: -168.863 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.374 local terms energy: -153.156784 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: 6.496 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -971.380311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.380311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.380311 (E_RNA) where: Base-Base interactions energy: -650.307 where: short stacking energy: -310.223 Base-Backbone interact. energy: -0.282 local terms energy: -320.791241 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -98.952 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -911.209054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.209054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.209054 (E_RNA) where: Base-Base interactions energy: -583.599 where: short stacking energy: -277.840 Base-Backbone interact. energy: -0.353 local terms energy: -291.256368 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -59.797 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -84.763 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -868.597413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.597413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.597413 (E_RNA) where: Base-Base interactions energy: -549.135 where: short stacking energy: -280.159 Base-Backbone interact. energy: 0.081 local terms energy: -283.543249 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: -36.000 (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: 431 Temperature: 1.050000 Total energy: -853.510677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.510677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.510677 (E_RNA) where: Base-Base interactions energy: -541.604 where: short stacking energy: -250.085 Base-Backbone interact. energy: -1.004 local terms energy: -274.902132 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -81.778 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -823.305797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.305797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.305797 (E_RNA) where: Base-Base interactions energy: -511.921 where: short stacking energy: -247.685 Base-Backbone interact. energy: 0.757 local terms energy: -276.142027 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -70.994 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -685.910177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.910177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.910177 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -186.832 Base-Backbone interact. energy: -1.686 local terms energy: -235.550478 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -617.177833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.177833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177833 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -181.686 Base-Backbone interact. energy: 0.402 local terms energy: -206.279334 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -389.468358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.468358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.268358 (E_RNA) where: Base-Base interactions energy: -169.525 where: short stacking energy: -108.039 Base-Backbone interact. energy: -0.978 local terms energy: -184.765802 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -415.656048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.656048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.456048 (E_RNA) where: Base-Base interactions energy: -214.791 where: short stacking energy: -122.050 Base-Backbone interact. energy: 1.568 local terms energy: -168.233208 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -374.351809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.351809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.351809 (E_RNA) where: Base-Base interactions energy: -166.431 where: short stacking energy: -102.374 Base-Backbone interact. energy: -1.689 local terms energy: -170.231682 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: -36.000 (S_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: 432 Temperature: 0.900000 Total energy: -964.663190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.663190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.663190 (E_RNA) where: Base-Base interactions energy: -640.720 where: short stacking energy: -314.466 Base-Backbone interact. energy: -0.235 local terms energy: -323.707559 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -98.403 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -912.973758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.973758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.973758 (E_RNA) where: Base-Base interactions energy: -585.120 where: short stacking energy: -290.887 Base-Backbone interact. energy: 0.274 local terms energy: -292.128203 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -68.991 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -86.534 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -864.083929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.083929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.883929 (E_RNA) where: Base-Base interactions energy: -549.493 where: short stacking energy: -272.429 Base-Backbone interact. energy: -1.061 local terms energy: -279.330507 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -64.714 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -75.423 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -871.427447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.427447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.227447 (E_RNA) where: Base-Base interactions energy: -552.389 where: short stacking energy: -263.023 Base-Backbone interact. energy: 1.262 local terms energy: -286.101038 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -79.306 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -783.037663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.037663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.837663 (E_RNA) where: Base-Base interactions energy: -491.662 where: short stacking energy: -228.775 Base-Backbone interact. energy: 2.898 local terms energy: -260.073130 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -688.809168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.809168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.609168 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -200.497 Base-Backbone interact. energy: -0.682 local terms energy: -226.429528 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -601.120611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.120611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120611 (E_RNA) where: Base-Base interactions energy: -350.390 where: short stacking energy: -177.324 Base-Backbone interact. energy: -0.664 local terms energy: -214.066345 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -394.465945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.465945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.265945 (E_RNA) where: Base-Base interactions energy: -183.047 where: short stacking energy: -95.849 Base-Backbone interact. energy: 1.782 local terms energy: -179.000279 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -411.499579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.499579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.499579 (E_RNA) where: Base-Base interactions energy: -201.844 where: short stacking energy: -111.821 Base-Backbone interact. energy: -0.284 local terms energy: -173.371886 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -370.830171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.830171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.830171 (E_RNA) where: Base-Base interactions energy: -170.493 where: short stacking energy: -112.442 Base-Backbone interact. energy: -1.647 local terms energy: -162.689644 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: -36.000 (S_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: 433 Temperature: 0.900000 Total energy: -963.608938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.608938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.608938 (E_RNA) where: Base-Base interactions energy: -641.773 where: short stacking energy: -323.420 Base-Backbone interact. energy: -1.177 local terms energy: -320.658836 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -95.613 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -902.215235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.215235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.215235 (E_RNA) where: Base-Base interactions energy: -569.468 where: short stacking energy: -277.526 Base-Backbone interact. energy: -0.292 local terms energy: -296.455057 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -75.783 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -909.712716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.712716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.712716 (E_RNA) where: Base-Base interactions energy: -579.271 where: short stacking energy: -299.192 Base-Backbone interact. energy: 1.493 local terms energy: -295.934525 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -94.108 Dist. restrs. and SS energy: -36.000 (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: 433 Temperature: 1.050000 Total energy: -844.222955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.222955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.022955 (E_RNA) where: Base-Base interactions energy: -529.508 where: short stacking energy: -250.495 Base-Backbone interact. energy: -0.151 local terms energy: -280.364055 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -78.738 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -778.577630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.577630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.377630 (E_RNA) where: Base-Base interactions energy: -481.047 where: short stacking energy: -258.458 Base-Backbone interact. energy: -0.364 local terms energy: -262.967135 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -656.246016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.246016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.046016 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -183.280 Base-Backbone interact. energy: -0.192 local terms energy: -228.360736 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -640.035128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.035128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.635128 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -188.103 Base-Backbone interact. energy: -0.454 local terms energy: -225.204949 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -409.710515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.710515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.710515 (E_RNA) where: Base-Base interactions energy: -183.583 where: short stacking energy: -108.270 Base-Backbone interact. energy: -0.782 local terms energy: -189.344865 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -358.588724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.588724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.388724 (E_RNA) where: Base-Base interactions energy: -150.396 where: short stacking energy: -84.038 Base-Backbone interact. energy: 1.774 local terms energy: -175.767025 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -368.683012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.683012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.683012 (E_RNA) where: Base-Base interactions energy: -180.298 where: short stacking energy: -96.865 Base-Backbone interact. energy: 2.756 local terms energy: -155.140889 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: -36.000 (S_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: 434 Temperature: 0.900000 Total energy: -954.583990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.583990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.583990 (E_RNA) where: Base-Base interactions energy: -651.245 where: short stacking energy: -316.286 Base-Backbone interact. energy: -0.212 local terms energy: -303.127761 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -98.684 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -895.714221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.714221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.714221 (E_RNA) where: Base-Base interactions energy: -551.220 where: short stacking energy: -278.722 Base-Backbone interact. energy: -0.116 local terms energy: -308.378594 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -89.231 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -885.160615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.160615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.160615 (E_RNA) where: Base-Base interactions energy: -569.855 where: short stacking energy: -264.300 Base-Backbone interact. energy: -0.606 local terms energy: -278.699865 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -83.162 Dist. restrs. and SS energy: -36.000 (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: 434 Temperature: 1.050000 Total energy: -869.256851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.256851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.256851 (E_RNA) where: Base-Base interactions energy: -552.641 where: short stacking energy: -272.964 Base-Backbone interact. energy: -0.574 local terms energy: -280.042341 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -79.870 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -752.238160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.238160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.238160 (E_RNA) where: Base-Base interactions energy: -458.018 where: short stacking energy: -207.964 Base-Backbone interact. energy: 0.108 local terms energy: -258.328142 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -688.540464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.540464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.340464 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -178.926 Base-Backbone interact. energy: 0.051 local terms energy: -247.973148 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -651.430634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.430634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.230634 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.402 local terms energy: -224.439125 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -440.676329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.676329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.676329 (E_RNA) where: Base-Base interactions energy: -218.986 where: short stacking energy: -121.966 Base-Backbone interact. energy: 1.330 local terms energy: -187.019931 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -381.105057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.305057 (E_RNA) where: Base-Base interactions energy: -179.203 where: short stacking energy: -80.970 Base-Backbone interact. energy: 0.740 local terms energy: -173.842009 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -349.056428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.056428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.056428 (E_RNA) where: Base-Base interactions energy: -146.221 where: short stacking energy: -85.345 Base-Backbone interact. energy: -0.746 local terms energy: -166.090223 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: -36.000 (S_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: 435 Temperature: 0.900000 Total energy: -952.336159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.336159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.336159 (E_RNA) where: Base-Base interactions energy: -639.690 where: short stacking energy: -311.176 Base-Backbone interact. energy: -1.819 local terms energy: -310.827650 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -93.982 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -896.798628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.798628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.598628 (E_RNA) where: Base-Base interactions energy: -568.488 where: short stacking energy: -290.121 Base-Backbone interact. energy: -0.233 local terms energy: -293.878265 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -88.063 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -867.344093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.344093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.344093 (E_RNA) where: Base-Base interactions energy: -549.385 where: short stacking energy: -260.809 Base-Backbone interact. energy: -0.225 local terms energy: -281.734187 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -85.042 Dist. restrs. and SS energy: -36.000 (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: 435 Temperature: 1.050000 Total energy: -871.329151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.329151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.129151 (E_RNA) where: Base-Base interactions energy: -540.520 where: short stacking energy: -260.848 Base-Backbone interact. energy: -0.223 local terms energy: -296.385943 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -783.157817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.157817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.157817 (E_RNA) where: Base-Base interactions energy: -480.825 where: short stacking energy: -233.847 Base-Backbone interact. energy: 0.129 local terms energy: -266.461848 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -64.500 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -669.023187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.023187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.823187 (E_RNA) where: Base-Base interactions energy: -389.702 where: short stacking energy: -184.502 Base-Backbone interact. energy: -1.828 local terms energy: -243.292594 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -674.699418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.699418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.499418 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -194.262 Base-Backbone interact. energy: -0.311 local terms energy: -213.553256 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -392.287088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.287088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.487088 (E_RNA) where: Base-Base interactions energy: -190.113 where: short stacking energy: -113.140 Base-Backbone interact. energy: 2.009 local terms energy: -175.383614 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: -28.800 (S_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: 435 Temperature: 1.300000 Total energy: -404.176652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.176652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.176652 (E_RNA) where: Base-Base interactions energy: -189.765 where: short stacking energy: -104.604 Base-Backbone interact. energy: 0.666 local terms energy: -179.077352 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -352.690969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.690969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.490969 (E_RNA) where: Base-Base interactions energy: -152.035 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.258 local terms energy: -166.197891 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -915.460691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.460691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.460691 (E_RNA) where: Base-Base interactions energy: -572.091 where: short stacking energy: -283.575 Base-Backbone interact. energy: -0.747 local terms energy: -306.622310 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -66.200 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -84.885 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -920.446355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.446355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.446355 (E_RNA) where: Base-Base interactions energy: -621.743 where: short stacking energy: -316.938 Base-Backbone interact. energy: -0.631 local terms energy: -298.071610 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -95.021 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -879.618942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.618942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.418942 (E_RNA) where: Base-Base interactions energy: -554.987 where: short stacking energy: -268.520 Base-Backbone interact. energy: 1.022 local terms energy: -291.453776 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -82.967 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -855.141663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.141663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.141663 (E_RNA) where: Base-Base interactions energy: -557.949 where: short stacking energy: -275.239 Base-Backbone interact. energy: 0.238 local terms energy: -261.430387 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -79.085 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -793.094637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.094637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.094637 (E_RNA) where: Base-Base interactions energy: -513.634 where: short stacking energy: -242.274 Base-Backbone interact. energy: -0.171 local terms energy: -243.289878 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -74.107 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -668.481967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.481967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.481967 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -195.086 Base-Backbone interact. energy: 0.218 local terms energy: -206.575408 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -682.235634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.235634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.235634 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -198.051 Base-Backbone interact. energy: -0.975 local terms energy: -221.096415 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -352.615480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.615480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.015480 (E_RNA) where: Base-Base interactions energy: -145.712 where: short stacking energy: -79.602 Base-Backbone interact. energy: -1.482 local terms energy: -183.821736 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -394.737065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.737065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.537065 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -116.606 Base-Backbone interact. energy: -0.882 local terms energy: -171.781046 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -367.440504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.440504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.440504 (E_RNA) where: Base-Base interactions energy: -170.474 where: short stacking energy: -96.034 Base-Backbone interact. energy: 1.486 local terms energy: -162.452269 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -923.342024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.342024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.342024 (E_RNA) where: Base-Base interactions energy: -578.831 where: short stacking energy: -288.444 Base-Backbone interact. energy: 0.533 local terms energy: -309.043157 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -90.133 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -927.486688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.486688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.486688 (E_RNA) where: Base-Base interactions energy: -623.069 where: short stacking energy: -304.031 Base-Backbone interact. energy: -0.371 local terms energy: -304.046417 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -95.602 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -876.387458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.387458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.387458 (E_RNA) where: Base-Base interactions energy: -564.161 where: short stacking energy: -272.578 Base-Backbone interact. energy: -0.607 local terms energy: -275.618911 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -812.280081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.280081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.280081 (E_RNA) where: Base-Base interactions energy: -520.634 where: short stacking energy: -244.566 Base-Backbone interact. energy: -0.279 local terms energy: -255.366614 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -69.437 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -738.109533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.109533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.109533 (E_RNA) where: Base-Base interactions energy: -462.507 where: short stacking energy: -223.402 Base-Backbone interact. energy: 5.726 local terms energy: -245.328511 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -665.875924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.875924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.875924 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.829 local terms energy: -227.900447 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -678.786288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.786288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.586288 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -196.844 Base-Backbone interact. energy: -0.344 local terms energy: -224.634593 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -417.703422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.703422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.703422 (E_RNA) where: Base-Base interactions energy: -187.217 where: short stacking energy: -117.005 Base-Backbone interact. energy: 0.095 local terms energy: -194.581208 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -335.153579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.153579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.553579 (E_RNA) where: Base-Base interactions energy: -154.189 where: short stacking energy: -88.540 Base-Backbone interact. energy: -0.192 local terms energy: -159.172187 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -375.991988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.991988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.991988 (E_RNA) where: Base-Base interactions energy: -184.057 where: short stacking energy: -109.123 Base-Backbone interact. energy: -0.971 local terms energy: -154.964089 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: -36.000 (S_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: 438 Temperature: 0.900000 Total energy: -952.402575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.402575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.402575 (E_RNA) where: Base-Base interactions energy: -637.889 where: short stacking energy: -316.564 Base-Backbone interact. energy: -0.174 local terms energy: -314.339203 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -65.415 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -95.295 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -877.620074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.620074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.620074 (E_RNA) where: Base-Base interactions energy: -555.366 where: short stacking energy: -277.313 Base-Backbone interact. energy: -0.370 local terms energy: -285.883706 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -78.554 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -840.430887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.430887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.430887 (E_RNA) where: Base-Base interactions energy: -530.044 where: short stacking energy: -240.835 Base-Backbone interact. energy: -0.741 local terms energy: -273.646450 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -71.936 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -841.202161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.202161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.202161 (E_RNA) where: Base-Base interactions energy: -551.163 where: short stacking energy: -271.773 Base-Backbone interact. energy: -0.565 local terms energy: -253.474566 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -81.156 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -700.174694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.174694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.174694 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -222.542 Base-Backbone interact. energy: 0.886 local terms energy: -238.671510 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: -36.000 (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: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -695.754784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.754784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.554784 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -210.410 Base-Backbone interact. energy: -0.516 local terms energy: -245.281740 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -66.524 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -625.992985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.992985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.992985 (E_RNA) where: Base-Base interactions energy: -382.773 where: short stacking energy: -168.549 Base-Backbone interact. energy: 0.020 local terms energy: -207.239985 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -423.628130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.628130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.628130 (E_RNA) where: Base-Base interactions energy: -188.227 where: short stacking energy: -110.541 Base-Backbone interact. energy: 1.032 local terms energy: -200.432981 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -387.072975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.072975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.072975 (E_RNA) where: Base-Base interactions energy: -167.203 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.520 local terms energy: -183.350161 where: bonds (distance) C4'-P energy: -62.886 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -316.935516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.935516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.935516 (E_RNA) where: Base-Base interactions energy: -128.669 where: short stacking energy: -81.379 Base-Backbone interact. energy: 2.552 local terms energy: -163.818510 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: -27.000 (S_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: 439 Temperature: 0.900000 Total energy: -942.670902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.670902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.670902 (E_RNA) where: Base-Base interactions energy: -634.343 where: short stacking energy: -312.716 Base-Backbone interact. energy: -0.936 local terms energy: -307.391241 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -95.993 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -909.880168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.880168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.880168 (E_RNA) where: Base-Base interactions energy: -575.615 where: short stacking energy: -286.124 Base-Backbone interact. energy: -0.503 local terms energy: -297.762360 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -86.490 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -862.883468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.883468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.883468 (E_RNA) where: Base-Base interactions energy: -537.855 where: short stacking energy: -266.961 Base-Backbone interact. energy: -0.376 local terms energy: -288.652833 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -84.575 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -823.436348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.436348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.436348 (E_RNA) where: Base-Base interactions energy: -517.273 where: short stacking energy: -249.619 Base-Backbone interact. energy: -0.375 local terms energy: -269.788529 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -76.175 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -700.068879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.068879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.068879 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -211.505 Base-Backbone interact. energy: 2.194 local terms energy: -239.723368 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -635.588774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.588774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.588774 (E_RNA) where: Base-Base interactions energy: -387.739 where: short stacking energy: -194.352 Base-Backbone interact. energy: -1.082 local terms energy: -210.767610 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -648.914769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.914769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.914769 (E_RNA) where: Base-Base interactions energy: -378.745 where: short stacking energy: -195.345 Base-Backbone interact. energy: -1.119 local terms energy: -233.051065 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -410.849201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.849201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849201 (E_RNA) where: Base-Base interactions energy: -182.868 where: short stacking energy: -112.785 Base-Backbone interact. energy: 2.175 local terms energy: -194.156359 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -382.519982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.519982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.319982 (E_RNA) where: Base-Base interactions energy: -185.149 where: short stacking energy: -112.911 Base-Backbone interact. energy: 0.388 local terms energy: -163.558718 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: -34.200 (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: 439 Temperature: 1.350000 Total energy: -377.658115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.658115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.258115 (E_RNA) where: Base-Base interactions energy: -182.500 where: short stacking energy: -107.096 Base-Backbone interact. energy: -0.840 local terms energy: -161.917880 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -946.646071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.646071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.646071 (E_RNA) where: Base-Base interactions energy: -633.586 where: short stacking energy: -313.780 Base-Backbone interact. energy: 0.202 local terms energy: -313.261867 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -89.358 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -900.386391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.386391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.386391 (E_RNA) where: Base-Base interactions energy: -547.898 where: short stacking energy: -274.644 Base-Backbone interact. energy: 3.614 local terms energy: -320.102286 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -90.953 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -864.893777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.893777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.893777 (E_RNA) where: Base-Base interactions energy: -551.285 where: short stacking energy: -264.766 Base-Backbone interact. energy: -1.019 local terms energy: -276.589686 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -89.187 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -807.154194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.154194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.954194 (E_RNA) where: Base-Base interactions energy: -493.048 where: short stacking energy: -225.609 Base-Backbone interact. energy: -1.210 local terms energy: -278.697092 where: bonds (distance) C4'-P energy: -57.953 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -744.005838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.005838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.805838 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -214.457 Base-Backbone interact. energy: -0.807 local terms energy: -264.321616 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -689.317538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.317538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.317538 (E_RNA) where: Base-Base interactions energy: -416.001 where: short stacking energy: -194.400 Base-Backbone interact. energy: -1.511 local terms energy: -235.805058 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -608.421617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.421617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421617 (E_RNA) where: Base-Base interactions energy: -358.149 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.792 local terms energy: -213.479897 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -407.537694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.537694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.537694 (E_RNA) where: Base-Base interactions energy: -198.823 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.733 local terms energy: -171.981172 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -396.650035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.650035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.850035 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -95.122 Base-Backbone interact. energy: 3.212 local terms energy: -184.849099 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -327.524704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.524704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.324704 (E_RNA) where: Base-Base interactions energy: -167.617 where: short stacking energy: -83.424 Base-Backbone interact. energy: -0.695 local terms energy: -125.012066 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: 4.405 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -961.989404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.989404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.989404 (E_RNA) where: Base-Base interactions energy: -637.593 where: short stacking energy: -311.439 Base-Backbone interact. energy: -0.230 local terms energy: -324.166395 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -67.132 flat angles P-C4'-P energy: -55.137 tors. eta vs tors. theta energy: -92.779 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -890.108536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.108536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.108536 (E_RNA) where: Base-Base interactions energy: -571.854 where: short stacking energy: -278.306 Base-Backbone interact. energy: -0.756 local terms energy: -281.498192 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -78.524 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -864.489456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.489456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.489456 (E_RNA) where: Base-Base interactions energy: -544.114 where: short stacking energy: -261.882 Base-Backbone interact. energy: -0.049 local terms energy: -284.326032 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -76.522 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -815.680317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.680317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.680317 (E_RNA) where: Base-Base interactions energy: -518.289 where: short stacking energy: -259.805 Base-Backbone interact. energy: 0.627 local terms energy: -262.018028 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -72.434 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -707.569690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.569690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.569690 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -198.465 Base-Backbone interact. energy: -0.465 local terms energy: -236.693360 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -692.488363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.488363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.488363 (E_RNA) where: Base-Base interactions energy: -432.462 where: short stacking energy: -211.217 Base-Backbone interact. energy: 0.131 local terms energy: -224.157306 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -633.361945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.361945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.361945 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.987 local terms energy: -227.995781 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -433.948136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.948136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.948136 (E_RNA) where: Base-Base interactions energy: -194.605 where: short stacking energy: -117.482 Base-Backbone interact. energy: 0.114 local terms energy: -203.457090 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -369.109895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.109895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.909895 (E_RNA) where: Base-Base interactions energy: -162.999 where: short stacking energy: -95.986 Base-Backbone interact. energy: 1.547 local terms energy: -173.458146 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -11.854 Dist. restrs. and SS energy: -34.200 (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: 441 Temperature: 1.350000 Total energy: -359.553751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.553751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.353751 (E_RNA) where: Base-Base interactions energy: -168.357 where: short stacking energy: -90.535 Base-Backbone interact. energy: -0.566 local terms energy: -156.431332 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -945.001635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.001635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.001635 (E_RNA) where: Base-Base interactions energy: -640.808 where: short stacking energy: -321.925 Base-Backbone interact. energy: -1.286 local terms energy: -302.906948 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -92.532 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -888.345471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.345471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.345471 (E_RNA) where: Base-Base interactions energy: -564.448 where: short stacking energy: -283.035 Base-Backbone interact. energy: -1.687 local terms energy: -286.211183 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -864.658042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.658042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.658042 (E_RNA) where: Base-Base interactions energy: -555.438 where: short stacking energy: -287.906 Base-Backbone interact. energy: -0.064 local terms energy: -273.155336 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -80.853 Dist. restrs. and SS energy: -36.000 (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: 442 Temperature: 1.050000 Total energy: -829.994770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.994770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.994770 (E_RNA) where: Base-Base interactions energy: -516.279 where: short stacking energy: -249.586 Base-Backbone interact. energy: -0.145 local terms energy: -277.570629 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -84.634 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -747.930068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.930068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.930068 (E_RNA) where: Base-Base interactions energy: -446.255 where: short stacking energy: -214.838 Base-Backbone interact. energy: -0.477 local terms energy: -265.197650 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -62.737 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -678.398272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.398272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.998272 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -190.303 Base-Backbone interact. energy: -0.376 local terms energy: -230.997346 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -627.701243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.701243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.701243 (E_RNA) where: Base-Base interactions energy: -366.972 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.853 local terms energy: -223.876416 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -392.082585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.082585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.882585 (E_RNA) where: Base-Base interactions energy: -172.238 where: short stacking energy: -104.655 Base-Backbone interact. energy: -1.193 local terms energy: -184.451599 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -395.869179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.869179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.669179 (E_RNA) where: Base-Base interactions energy: -182.235 where: short stacking energy: -104.476 Base-Backbone interact. energy: -0.930 local terms energy: -178.504019 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -377.186395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.186395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.186395 (E_RNA) where: Base-Base interactions energy: -161.794 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.029 local terms energy: -179.363380 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: -36.000 (S_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: 443 Temperature: 0.900000 Total energy: -940.678012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.678012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.678012 (E_RNA) where: Base-Base interactions energy: -627.487 where: short stacking energy: -309.798 Base-Backbone interact. energy: -0.639 local terms energy: -312.552633 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -93.546 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: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -901.248474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.248474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.248474 (E_RNA) where: Base-Base interactions energy: -575.374 where: short stacking energy: -288.374 Base-Backbone interact. energy: -0.035 local terms energy: -289.839625 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -88.673 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -852.298220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.298220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.298220 (E_RNA) where: Base-Base interactions energy: -549.168 where: short stacking energy: -261.712 Base-Backbone interact. energy: 2.995 local terms energy: -270.124657 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: -36.000 (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: 443 Temperature: 1.050000 Total energy: -853.150221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.150221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.150221 (E_RNA) where: Base-Base interactions energy: -534.627 where: short stacking energy: -265.371 Base-Backbone interact. energy: -0.698 local terms energy: -281.824857 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -82.321 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -746.234749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.234749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.234749 (E_RNA) where: Base-Base interactions energy: -453.669 where: short stacking energy: -229.008 Base-Backbone interact. energy: -0.953 local terms energy: -255.612380 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -695.318837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.318837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.918837 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -213.059 Base-Backbone interact. energy: -0.286 local terms energy: -233.504393 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -552.035011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.035011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.035011 (E_RNA) where: Base-Base interactions energy: -325.226 where: short stacking energy: -149.695 Base-Backbone interact. energy: -1.854 local terms energy: -188.955024 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -422.093511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.093511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.093511 (E_RNA) where: Base-Base interactions energy: -196.390 where: short stacking energy: -108.516 Base-Backbone interact. energy: -0.661 local terms energy: -189.042356 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -439.854771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.854771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.654771 (E_RNA) where: Base-Base interactions energy: -243.993 where: short stacking energy: -106.020 Base-Backbone interact. energy: 5.973 local terms energy: -167.634736 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -359.796823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.796823 (E_RNA) where: Base-Base interactions energy: -154.051 where: short stacking energy: -92.746 Base-Backbone interact. energy: -0.492 local terms energy: -169.254142 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -951.930770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.930770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.930770 (E_RNA) where: Base-Base interactions energy: -649.243 where: short stacking energy: -316.252 Base-Backbone interact. energy: -0.741 local terms energy: -301.946145 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -65.195 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -95.746 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -888.876833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.876833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.876833 (E_RNA) where: Base-Base interactions energy: -564.910 where: short stacking energy: -283.934 Base-Backbone interact. energy: 0.931 local terms energy: -288.898138 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -82.308 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -865.646219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.646219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.446219 (E_RNA) where: Base-Base interactions energy: -544.532 where: short stacking energy: -271.736 Base-Backbone interact. energy: -1.829 local terms energy: -285.084490 where: bonds (distance) C4'-P energy: -64.304 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -845.171083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.171083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.771083 (E_RNA) where: Base-Base interactions energy: -527.875 where: short stacking energy: -247.547 Base-Backbone interact. energy: -1.464 local terms energy: -283.432111 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -758.521068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.521068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.521068 (E_RNA) where: Base-Base interactions energy: -475.257 where: short stacking energy: -231.271 Base-Backbone interact. energy: -0.607 local terms energy: -246.657223 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -743.818136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.818136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.818136 (E_RNA) where: Base-Base interactions energy: -454.573 where: short stacking energy: -206.105 Base-Backbone interact. energy: -0.509 local terms energy: -252.736319 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -543.555068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.555068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.355068 (E_RNA) where: Base-Base interactions energy: -303.152 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.177 local terms energy: -206.026323 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -413.100764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.100764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.100764 (E_RNA) where: Base-Base interactions energy: -201.554 where: short stacking energy: -118.702 Base-Backbone interact. energy: 2.355 local terms energy: -177.901583 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -446.633225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.633225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.633225 (E_RNA) where: Base-Base interactions energy: -229.465 where: short stacking energy: -127.322 Base-Backbone interact. energy: -1.128 local terms energy: -180.039822 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -345.697961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.697961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.697961 (E_RNA) where: Base-Base interactions energy: -158.344 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.552 local terms energy: -150.801963 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -945.316895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.316895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.316895 (E_RNA) where: Base-Base interactions energy: -630.201 where: short stacking energy: -306.373 Base-Backbone interact. energy: 0.543 local terms energy: -315.658652 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -97.559 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: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -892.197395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.197395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.197395 (E_RNA) where: Base-Base interactions energy: -563.407 where: short stacking energy: -266.673 Base-Backbone interact. energy: -0.104 local terms energy: -292.686468 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -82.975 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -873.411374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.411374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.411374 (E_RNA) where: Base-Base interactions energy: -548.135 where: short stacking energy: -271.684 Base-Backbone interact. energy: -0.181 local terms energy: -289.095374 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: -36.000 (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: 445 Temperature: 1.050000 Total energy: -819.464298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.464298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.464298 (E_RNA) where: Base-Base interactions energy: -533.215 where: short stacking energy: -251.585 Base-Backbone interact. energy: -1.354 local terms energy: -248.895528 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -752.326687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.326687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.326687 (E_RNA) where: Base-Base interactions energy: -454.166 where: short stacking energy: -224.850 Base-Backbone interact. energy: 0.732 local terms energy: -262.892660 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -712.611126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.611126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.611126 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -217.101 Base-Backbone interact. energy: -1.582 local terms energy: -248.219350 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -422.698076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.698076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.298076 (E_RNA) where: Base-Base interactions energy: -217.404 where: short stacking energy: -111.855 Base-Backbone interact. energy: 0.323 local terms energy: -173.216939 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -458.983190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.983190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.983190 (E_RNA) where: Base-Base interactions energy: -233.165 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.560 local terms energy: -189.258543 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -395.744792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.744792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.544792 (E_RNA) where: Base-Base interactions energy: -176.412 where: short stacking energy: -107.939 Base-Backbone interact. energy: 3.343 local terms energy: -188.475682 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -363.858071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.858071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.458071 (E_RNA) where: Base-Base interactions energy: -168.906 where: short stacking energy: -96.612 Base-Backbone interact. energy: -0.815 local terms energy: -161.737442 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -943.893973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.893973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.893973 (E_RNA) where: Base-Base interactions energy: -640.952 where: short stacking energy: -315.688 Base-Backbone interact. energy: -0.379 local terms energy: -302.562855 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -96.354 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -894.343536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.343536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.343536 (E_RNA) where: Base-Base interactions energy: -569.038 where: short stacking energy: -278.277 Base-Backbone interact. energy: -1.025 local terms energy: -288.281226 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -85.937 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -876.169071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.169071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.969071 (E_RNA) where: Base-Base interactions energy: -551.491 where: short stacking energy: -269.867 Base-Backbone interact. energy: -0.303 local terms energy: -290.175005 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -83.884 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -820.047806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.047806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.047806 (E_RNA) where: Base-Base interactions energy: -498.309 where: short stacking energy: -234.758 Base-Backbone interact. energy: -0.853 local terms energy: -284.885316 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -742.014003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.014003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.014003 (E_RNA) where: Base-Base interactions energy: -445.833 where: short stacking energy: -218.346 Base-Backbone interact. energy: 0.800 local terms energy: -260.980852 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -66.096 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -739.316248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.316248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.316248 (E_RNA) where: Base-Base interactions energy: -465.151 where: short stacking energy: -229.592 Base-Backbone interact. energy: 2.566 local terms energy: -240.731260 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -499.400103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.400103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.400103 (E_RNA) where: Base-Base interactions energy: -251.395 where: short stacking energy: -145.422 Base-Backbone interact. energy: -1.081 local terms energy: -210.923321 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -429.540850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.540850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.540850 (E_RNA) where: Base-Base interactions energy: -201.723 where: short stacking energy: -116.069 Base-Backbone interact. energy: 0.182 local terms energy: -192.000144 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -414.526613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.526613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.526613 (E_RNA) where: Base-Base interactions energy: -195.041 where: short stacking energy: -116.520 Base-Backbone interact. energy: 4.139 local terms energy: -187.624913 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -368.501144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.501144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.501144 (E_RNA) where: Base-Base interactions energy: -162.544 where: short stacking energy: -96.456 Base-Backbone interact. energy: -1.295 local terms energy: -168.661988 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -961.476741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.476741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.476741 (E_RNA) where: Base-Base interactions energy: -641.378 where: short stacking energy: -323.827 Base-Backbone interact. energy: -0.282 local terms energy: -319.816502 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -98.951 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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -887.839279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.839279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.839279 (E_RNA) where: Base-Base interactions energy: -543.260 where: short stacking energy: -272.469 Base-Backbone interact. energy: -0.509 local terms energy: -308.069974 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -85.563 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -880.334936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.334936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.334936 (E_RNA) where: Base-Base interactions energy: -565.554 where: short stacking energy: -264.984 Base-Backbone interact. energy: -0.389 local terms energy: -278.391551 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -84.729 Dist. restrs. and SS energy: -36.000 (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: 447 Temperature: 1.050000 Total energy: -839.474899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.474899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.474899 (E_RNA) where: Base-Base interactions energy: -539.074 where: short stacking energy: -250.476 Base-Backbone interact. energy: -0.828 local terms energy: -263.573691 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -700.143336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.143336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.143336 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -210.698 Base-Backbone interact. energy: -0.303 local terms energy: -241.869393 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -694.337020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.337020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.337020 (E_RNA) where: Base-Base interactions energy: -447.501 where: short stacking energy: -209.552 Base-Backbone interact. energy: -0.780 local terms energy: -210.056272 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -500.104439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.104439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.104439 (E_RNA) where: Base-Base interactions energy: -274.640 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.587 local terms energy: -188.877150 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -408.250072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.250072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.250072 (E_RNA) where: Base-Base interactions energy: -200.975 where: short stacking energy: -117.878 Base-Backbone interact. energy: -1.232 local terms energy: -170.043711 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -413.660373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.660373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060373 (E_RNA) where: Base-Base interactions energy: -199.382 where: short stacking energy: -120.430 Base-Backbone interact. energy: 3.915 local terms energy: -187.593283 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -378.612217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.612217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.612217 (E_RNA) where: Base-Base interactions energy: -194.238 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.242 local terms energy: -148.132004 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -945.086808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.086808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.086808 (E_RNA) where: Base-Base interactions energy: -646.115 where: short stacking energy: -319.884 Base-Backbone interact. energy: -0.087 local terms energy: -298.885078 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -99.591 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: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -892.594779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.594779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.594779 (E_RNA) where: Base-Base interactions energy: -563.801 where: short stacking energy: -282.380 Base-Backbone interact. energy: -1.343 local terms energy: -291.450602 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -87.976 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -856.769410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.769410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.569410 (E_RNA) where: Base-Base interactions energy: -537.299 where: short stacking energy: -263.430 Base-Backbone interact. energy: 1.292 local terms energy: -286.562645 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -80.254 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -814.277606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.277606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.277606 (E_RNA) where: Base-Base interactions energy: -516.702 where: short stacking energy: -239.792 Base-Backbone interact. energy: -2.839 local terms energy: -258.736527 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -73.019 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -738.029259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.029259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.029259 (E_RNA) where: Base-Base interactions energy: -456.305 where: short stacking energy: -224.722 Base-Backbone interact. energy: -0.704 local terms energy: -245.020806 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -683.374184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.374184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.374184 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -192.832 Base-Backbone interact. energy: -0.502 local terms energy: -237.262992 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -431.336014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.336014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.336014 (E_RNA) where: Base-Base interactions energy: -206.400 where: short stacking energy: -99.757 Base-Backbone interact. energy: -2.458 local terms energy: -186.478180 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -466.921309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.921309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.921309 (E_RNA) where: Base-Base interactions energy: -248.092 where: short stacking energy: -133.246 Base-Backbone interact. energy: 1.341 local terms energy: -184.171116 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -373.751253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.751253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.551253 (E_RNA) where: Base-Base interactions energy: -162.950 where: short stacking energy: -102.158 Base-Backbone interact. energy: 0.552 local terms energy: -177.153813 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -370.771409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.771409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.771409 (E_RNA) where: Base-Base interactions energy: -162.557 where: short stacking energy: -96.455 Base-Backbone interact. energy: 0.988 local terms energy: -173.202431 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -957.814450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.814450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.814450 (E_RNA) where: Base-Base interactions energy: -635.498 where: short stacking energy: -307.206 Base-Backbone interact. energy: -0.067 local terms energy: -322.248853 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -65.733 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -95.670 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: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -911.361558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.361558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.161558 (E_RNA) where: Base-Base interactions energy: -572.809 where: short stacking energy: -305.389 Base-Backbone interact. energy: 0.257 local terms energy: -304.609644 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -91.831 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -853.715585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.715585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.315585 (E_RNA) where: Base-Base interactions energy: -524.587 where: short stacking energy: -262.221 Base-Backbone interact. energy: 0.745 local terms energy: -297.473598 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -81.994 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -844.546245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.546245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.346245 (E_RNA) where: Base-Base interactions energy: -504.430 where: short stacking energy: -248.659 Base-Backbone interact. energy: -1.714 local terms energy: -304.202571 where: bonds (distance) C4'-P energy: -58.909 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -85.262 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -729.158737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.158737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.158737 (E_RNA) where: Base-Base interactions energy: -459.675 where: short stacking energy: -217.238 Base-Backbone interact. energy: -0.457 local terms energy: -233.027149 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -66.696 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -697.521126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.521126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.521126 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -203.755 Base-Backbone interact. energy: 1.139 local terms energy: -229.379039 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -421.847250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.847250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.847250 (E_RNA) where: Base-Base interactions energy: -194.141 where: short stacking energy: -103.171 Base-Backbone interact. energy: 3.010 local terms energy: -194.716341 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -446.664254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.664254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.664254 (E_RNA) where: Base-Base interactions energy: -221.643 where: short stacking energy: -122.707 Base-Backbone interact. energy: -2.840 local terms energy: -186.181661 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -436.047737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.047737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.047737 (E_RNA) where: Base-Base interactions energy: -222.171 where: short stacking energy: -106.691 Base-Backbone interact. energy: 1.335 local terms energy: -179.211648 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -372.606174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.606174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.206174 (E_RNA) where: Base-Base interactions energy: -189.230 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.195 local terms energy: -150.780949 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -916.287834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.287834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.287834 (E_RNA) where: Base-Base interactions energy: -576.564 where: short stacking energy: -280.250 Base-Backbone interact. energy: 0.139 local terms energy: -303.862976 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -87.963 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -931.422375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.422375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.422375 (E_RNA) where: Base-Base interactions energy: -640.972 where: short stacking energy: -313.250 Base-Backbone interact. energy: -0.217 local terms energy: -290.233525 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -99.971 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: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -844.278293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.278293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.278293 (E_RNA) where: Base-Base interactions energy: -536.845 where: short stacking energy: -253.420 Base-Backbone interact. energy: -0.829 local terms energy: -270.604338 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -69.799 Dist. restrs. and SS energy: -36.000 (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: 450 Temperature: 1.050000 Total energy: -828.088172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.088172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.888172 (E_RNA) where: Base-Base interactions energy: -524.099 where: short stacking energy: -249.264 Base-Backbone interact. energy: -1.211 local terms energy: -268.578799 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -63.313 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -75.289 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -686.246548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.246548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.246548 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -176.498 Base-Backbone interact. energy: -0.955 local terms energy: -241.979942 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -680.588692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.588692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.588692 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -190.617 Base-Backbone interact. energy: -1.128 local terms energy: -231.062833 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -410.580271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.580271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.580271 (E_RNA) where: Base-Base interactions energy: -204.491 where: short stacking energy: -110.080 Base-Backbone interact. energy: -0.649 local terms energy: -169.439769 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -407.971389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.971389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.971389 (E_RNA) where: Base-Base interactions energy: -207.253 where: short stacking energy: -126.496 Base-Backbone interact. energy: 2.229 local terms energy: -166.947870 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -452.026825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.026825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.026825 (E_RNA) where: Base-Base interactions energy: -229.166 where: short stacking energy: -111.354 Base-Backbone interact. energy: -2.815 local terms energy: -184.045573 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -347.088122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.088122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.088122 (E_RNA) where: Base-Base interactions energy: -145.643 where: short stacking energy: -74.375 Base-Backbone interact. energy: 0.109 local terms energy: -165.554595 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: 8.397 Dist. restrs. and SS energy: -36.000 (S_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: 451 Temperature: 0.900000 Total energy: -914.296973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.296973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.296973 (E_RNA) where: Base-Base interactions energy: -577.465 where: short stacking energy: -290.911 Base-Backbone interact. energy: -0.822 local terms energy: -300.010573 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -84.343 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -936.677836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.677836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.677836 (E_RNA) where: Base-Base interactions energy: -628.658 where: short stacking energy: -311.661 Base-Backbone interact. energy: 1.197 local terms energy: -309.216290 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -100.211 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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -839.000428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.000428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.000428 (E_RNA) where: Base-Base interactions energy: -530.345 where: short stacking energy: -255.075 Base-Backbone interact. energy: 1.200 local terms energy: -273.855640 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: -36.000 (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: 451 Temperature: 1.050000 Total energy: -840.610717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.610717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.610717 (E_RNA) where: Base-Base interactions energy: -528.808 where: short stacking energy: -228.866 Base-Backbone interact. energy: -0.569 local terms energy: -275.233697 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -77.994 Dist. restrs. and SS energy: -36.000 (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: 451 Temperature: 1.100000 Total energy: -730.766148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.766148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.766148 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -221.579 Base-Backbone interact. energy: -1.039 local terms energy: -249.181389 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -700.193015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.193015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.193015 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -197.035 Base-Backbone interact. energy: -1.281 local terms energy: -224.342096 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -436.831030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.831030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.631030 (E_RNA) where: Base-Base interactions energy: -208.435 where: short stacking energy: -124.056 Base-Backbone interact. energy: -1.123 local terms energy: -193.072895 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -383.006361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.006361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.806361 (E_RNA) where: Base-Base interactions energy: -158.361 where: short stacking energy: -94.017 Base-Backbone interact. energy: -0.823 local terms energy: -189.622257 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -410.488596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.488596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.288596 (E_RNA) where: Base-Base interactions energy: -190.943 where: short stacking energy: -119.335 Base-Backbone interact. energy: -0.308 local terms energy: -185.038291 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -362.368403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.368403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.368403 (E_RNA) where: Base-Base interactions energy: -164.326 where: short stacking energy: -88.704 Base-Backbone interact. energy: -1.118 local terms energy: -160.923832 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: -36.000 (S_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: 452 Temperature: 0.900000 Total energy: -950.649692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.649692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.649692 (E_RNA) where: Base-Base interactions energy: -642.544 where: short stacking energy: -314.390 Base-Backbone interact. energy: 2.184 local terms energy: -310.289818 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -99.914 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: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -901.361279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.361279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.361279 (E_RNA) where: Base-Base interactions energy: -556.762 where: short stacking energy: -277.375 Base-Backbone interact. energy: -1.127 local terms energy: -307.472169 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -91.524 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -844.182235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.182235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.182235 (E_RNA) where: Base-Base interactions energy: -529.534 where: short stacking energy: -238.666 Base-Backbone interact. energy: 1.100 local terms energy: -279.748051 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -828.755561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.755561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.555561 (E_RNA) where: Base-Base interactions energy: -517.693 where: short stacking energy: -242.146 Base-Backbone interact. energy: -0.133 local terms energy: -276.729754 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -723.201968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.201968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.001968 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -229.999 Base-Backbone interact. energy: -1.099 local terms energy: -241.284691 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: -34.200 (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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -676.376182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.376182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.376182 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -194.190 Base-Backbone interact. energy: -0.478 local terms energy: -219.578567 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -436.864676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.864676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.864675 (E_RNA) where: Base-Base interactions energy: -215.634 where: short stacking energy: -131.543 Base-Backbone interact. energy: -1.202 local terms energy: -184.028623 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -408.200815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.200815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.200815 (E_RNA) where: Base-Base interactions energy: -192.466 where: short stacking energy: -105.931 Base-Backbone interact. energy: -0.623 local terms energy: -179.112087 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -404.845160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.845160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.845160 (E_RNA) where: Base-Base interactions energy: -202.842 where: short stacking energy: -112.583 Base-Backbone interact. energy: 2.983 local terms energy: -168.986755 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -378.246000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.246000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.246000 (E_RNA) where: Base-Base interactions energy: -167.456 where: short stacking energy: -86.958 Base-Backbone interact. energy: 0.177 local terms energy: -174.967665 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: -36.000 (S_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: 453 Temperature: 0.900000 Total energy: -960.011679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.011679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.011679 (E_RNA) where: Base-Base interactions energy: -652.856 where: short stacking energy: -322.239 Base-Backbone interact. energy: -0.472 local terms energy: -306.683214 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -64.986 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -92.637 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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -906.773374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.773374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.573374 (E_RNA) where: Base-Base interactions energy: -584.367 where: short stacking energy: -273.444 Base-Backbone interact. energy: -1.132 local terms energy: -287.074965 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -84.712 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -885.404690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.404690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.404690 (E_RNA) where: Base-Base interactions energy: -564.126 where: short stacking energy: -272.467 Base-Backbone interact. energy: -0.822 local terms energy: -284.457155 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -89.031 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -828.276383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.276383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.276383 (E_RNA) where: Base-Base interactions energy: -516.018 where: short stacking energy: -262.516 Base-Backbone interact. energy: -0.481 local terms energy: -275.778284 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -717.403388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.403388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.403388 (E_RNA) where: Base-Base interactions energy: -461.130 where: short stacking energy: -223.891 Base-Backbone interact. energy: -0.396 local terms energy: -219.877461 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -670.066402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.066402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.866402 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -187.123 Base-Backbone interact. energy: -0.025 local terms energy: -222.964426 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: -34.200 (S_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: 453 Temperature: 1.200000 Total energy: -446.386001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.386001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.386001 (E_RNA) where: Base-Base interactions energy: -203.394 where: short stacking energy: -126.567 Base-Backbone interact. energy: -1.047 local terms energy: -205.945518 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -419.745991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.745991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.745991 (E_RNA) where: Base-Base interactions energy: -200.213 where: short stacking energy: -113.060 Base-Backbone interact. energy: 1.309 local terms energy: -184.842014 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -349.280043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.280043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.080043 (E_RNA) where: Base-Base interactions energy: -164.819 where: short stacking energy: -95.216 Base-Backbone interact. energy: 0.506 local terms energy: -150.766985 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: -34.200 (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: 453 Temperature: 1.350000 Total energy: -382.259082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.259082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.259082 (E_RNA) where: Base-Base interactions energy: -190.356 where: short stacking energy: -114.415 Base-Backbone interact. energy: 0.971 local terms energy: -156.874729 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: -36.000 (S_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: 454 Temperature: 0.900000 Total energy: -943.117622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.117622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.117622 (E_RNA) where: Base-Base interactions energy: -608.506 where: short stacking energy: -305.958 Base-Backbone interact. energy: -0.340 local terms energy: -298.271657 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -85.604 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -940.671866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.671866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.671866 (E_RNA) where: Base-Base interactions energy: -623.734 where: short stacking energy: -315.061 Base-Backbone interact. energy: -1.005 local terms energy: -315.932732 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -94.908 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -899.629784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.629784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.629784 (E_RNA) where: Base-Base interactions energy: -564.171 where: short stacking energy: -280.969 Base-Backbone interact. energy: -0.549 local terms energy: -298.909378 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -61.093 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -92.068 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -814.110660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.110660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.110660 (E_RNA) where: Base-Base interactions energy: -512.511 where: short stacking energy: -250.664 Base-Backbone interact. energy: -0.553 local terms energy: -265.046707 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -65.444 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -719.601568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.601568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.601568 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -209.516 Base-Backbone interact. energy: -1.067 local terms energy: -259.096831 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -645.395732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.395732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395732 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.520 local terms energy: -219.864634 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -448.546781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.546781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.546781 (E_RNA) where: Base-Base interactions energy: -218.799 where: short stacking energy: -128.125 Base-Backbone interact. energy: 1.516 local terms energy: -195.263869 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -410.720340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.720340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.520340 (E_RNA) where: Base-Base interactions energy: -182.164 where: short stacking energy: -103.105 Base-Backbone interact. energy: 0.865 local terms energy: -195.221573 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -395.923592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.923592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.923592 (E_RNA) where: Base-Base interactions energy: -175.130 where: short stacking energy: -100.604 Base-Backbone interact. energy: -0.981 local terms energy: -183.813199 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -365.157694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.157694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.157694 (E_RNA) where: Base-Base interactions energy: -148.601 where: short stacking energy: -82.924 Base-Backbone interact. energy: -1.193 local terms energy: -179.363871 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: -36.000 (S_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: 455 Temperature: 0.900000 Total energy: -937.092674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.092674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.092674 (E_RNA) where: Base-Base interactions energy: -602.591 where: short stacking energy: -303.545 Base-Backbone interact. energy: -0.092 local terms energy: -298.409135 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -90.365 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -946.718481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.718481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.718481 (E_RNA) where: Base-Base interactions energy: -644.406 where: short stacking energy: -322.667 Base-Backbone interact. energy: -0.230 local terms energy: -302.081846 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -63.322 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -92.791 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -871.592114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.592114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.592114 (E_RNA) where: Base-Base interactions energy: -541.233 where: short stacking energy: -265.437 Base-Backbone interact. energy: -0.711 local terms energy: -293.647787 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -794.193854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.193854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.193854 (E_RNA) where: Base-Base interactions energy: -496.734 where: short stacking energy: -247.919 Base-Backbone interact. energy: -0.600 local terms energy: -260.860820 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -697.214505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.214505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.214505 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -203.547 Base-Backbone interact. energy: 2.841 local terms energy: -249.219071 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -666.223884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.223884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.223884 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -189.061 Base-Backbone interact. energy: 0.390 local terms energy: -222.083037 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -422.207525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.207525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.207525 (E_RNA) where: Base-Base interactions energy: -196.485 where: short stacking energy: -106.629 Base-Backbone interact. energy: -0.700 local terms energy: -189.022700 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -397.139906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.139906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.939906 (E_RNA) where: Base-Base interactions energy: -181.875 where: short stacking energy: -108.365 Base-Backbone interact. energy: -1.050 local terms energy: -180.015032 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -394.512130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.512130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.312130 (E_RNA) where: Base-Base interactions energy: -179.367 where: short stacking energy: -100.907 Base-Backbone interact. energy: -0.753 local terms energy: -180.192125 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: -34.200 (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: 455 Temperature: 1.350000 Total energy: -351.560753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.560753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.360753 (E_RNA) where: Base-Base interactions energy: -160.499 where: short stacking energy: -93.068 Base-Backbone interact. energy: -0.788 local terms energy: -156.073816 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -953.956338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.956338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.956338 (E_RNA) where: Base-Base interactions energy: -628.133 where: short stacking energy: -312.780 Base-Backbone interact. energy: -0.203 local terms energy: -325.620888 where: bonds (distance) C4'-P energy: -66.735 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -96.221 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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -892.346505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.346505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.346505 (E_RNA) where: Base-Base interactions energy: -570.018 where: short stacking energy: -285.596 Base-Backbone interact. energy: -0.208 local terms energy: -286.119939 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -860.105856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.105856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.905856 (E_RNA) where: Base-Base interactions energy: -549.760 where: short stacking energy: -265.811 Base-Backbone interact. energy: -0.864 local terms energy: -275.282109 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -81.926 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -804.508687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.508687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.508687 (E_RNA) where: Base-Base interactions energy: -506.717 where: short stacking energy: -230.970 Base-Backbone interact. energy: 0.368 local terms energy: -262.159717 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: -36.000 (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: 456 Temperature: 1.100000 Total energy: -697.641787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.641787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.441787 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -200.065 Base-Backbone interact. energy: -0.187 local terms energy: -227.875442 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: -34.200 (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: 456 Temperature: 1.150000 Total energy: -635.034191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.034191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.034191 (E_RNA) where: Base-Base interactions energy: -360.222 where: short stacking energy: -182.036 Base-Backbone interact. energy: -0.281 local terms energy: -238.530524 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -420.566174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.566174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.566174 (E_RNA) where: Base-Base interactions energy: -188.471 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.776 local terms energy: -195.319910 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -411.950515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.950515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.950515 (E_RNA) where: Base-Base interactions energy: -191.771 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.163 local terms energy: -184.016530 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -380.114359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.114359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.114359 (E_RNA) where: Base-Base interactions energy: -170.613 where: short stacking energy: -104.306 Base-Backbone interact. energy: 3.936 local terms energy: -177.437600 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -345.076583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.076583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.076583 (E_RNA) where: Base-Base interactions energy: -151.840 where: short stacking energy: -88.490 Base-Backbone interact. energy: 0.310 local terms energy: -157.546469 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: -36.000 (S_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: 457 Temperature: 0.900000 Total energy: -953.090188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.090188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.090188 (E_RNA) where: Base-Base interactions energy: -640.731 where: short stacking energy: -315.558 Base-Backbone interact. energy: -0.128 local terms energy: -312.231968 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -46.710 tors. eta vs tors. theta energy: -97.778 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -918.797997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.797997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.797997 (E_RNA) where: Base-Base interactions energy: -581.334 where: short stacking energy: -293.983 Base-Backbone interact. energy: 1.615 local terms energy: -303.078685 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -90.984 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -859.404293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.404293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.204293 (E_RNA) where: Base-Base interactions energy: -546.529 where: short stacking energy: -267.233 Base-Backbone interact. energy: -1.349 local terms energy: -277.326868 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -83.208 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -791.553710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.553710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.553710 (E_RNA) where: Base-Base interactions energy: -485.434 where: short stacking energy: -247.016 Base-Backbone interact. energy: -1.646 local terms energy: -268.474307 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -75.875 Dist. restrs. and SS energy: -36.000 (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: 457 Temperature: 1.100000 Total energy: -704.492295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.492295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.492295 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -200.978 Base-Backbone interact. energy: -0.734 local terms energy: -230.655470 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -698.121268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.121268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.121268 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -214.196 Base-Backbone interact. energy: -0.155 local terms energy: -239.440278 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -430.509179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.509179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.509179 (E_RNA) where: Base-Base interactions energy: -201.936 where: short stacking energy: -115.790 Base-Backbone interact. energy: -1.731 local terms energy: -190.842169 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -393.478959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.478959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.478959 (E_RNA) where: Base-Base interactions energy: -166.751 where: short stacking energy: -95.956 Base-Backbone interact. energy: 1.377 local terms energy: -192.104990 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -393.976873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.976873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.576873 (E_RNA) where: Base-Base interactions energy: -184.831 where: short stacking energy: -121.099 Base-Backbone interact. energy: -1.165 local terms energy: -175.580843 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: -32.400 (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: 457 Temperature: 1.350000 Total energy: -371.064420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.064420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.864420 (E_RNA) where: Base-Base interactions energy: -153.096 where: short stacking energy: -67.753 Base-Backbone interact. energy: -0.900 local terms energy: -182.868028 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -960.379447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.379447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.379447 (E_RNA) where: Base-Base interactions energy: -637.611 where: short stacking energy: -310.127 Base-Backbone interact. energy: -0.375 local terms energy: -322.393979 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -97.995 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: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -915.781451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.781451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.581451 (E_RNA) where: Base-Base interactions energy: -597.570 where: short stacking energy: -287.079 Base-Backbone interact. energy: -0.958 local terms energy: -283.053250 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -85.575 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -872.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.824155 (E_RNA) where: Base-Base interactions energy: -540.374 where: short stacking energy: -264.425 Base-Backbone interact. energy: -1.043 local terms energy: -295.406936 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -78.810 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -824.759529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.759529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.759529 (E_RNA) where: Base-Base interactions energy: -521.746 where: short stacking energy: -255.483 Base-Backbone interact. energy: -1.104 local terms energy: -265.909599 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -76.881 Dist. restrs. and SS energy: -36.000 (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: 458 Temperature: 1.100000 Total energy: -728.164624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.164624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.164624 (E_RNA) where: Base-Base interactions energy: -449.965 where: short stacking energy: -211.657 Base-Backbone interact. energy: 0.559 local terms energy: -242.759233 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -677.389646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.389646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.389646 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -197.475 Base-Backbone interact. energy: -0.874 local terms energy: -227.182657 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -452.432942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.432942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.432942 (E_RNA) where: Base-Base interactions energy: -220.554 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.932 local terms energy: -194.946568 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -400.712180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.712180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.712180 (E_RNA) where: Base-Base interactions energy: -192.134 where: short stacking energy: -110.453 Base-Backbone interact. energy: -1.134 local terms energy: -171.443870 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -382.461772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.461772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.461772 (E_RNA) where: Base-Base interactions energy: -182.567 where: short stacking energy: -81.018 Base-Backbone interact. energy: 3.754 local terms energy: -167.648149 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -367.713550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.713550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.713550 (E_RNA) where: Base-Base interactions energy: -176.178 where: short stacking energy: -103.581 Base-Backbone interact. energy: -1.366 local terms energy: -154.169117 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: 3.014 Dist. restrs. and SS energy: -36.000 (S_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: 459 Temperature: 0.900000 Total energy: -955.694642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.694642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.694642 (E_RNA) where: Base-Base interactions energy: -638.319 where: short stacking energy: -308.475 Base-Backbone interact. energy: 0.145 local terms energy: -317.520882 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -65.363 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -91.019 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: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -916.643791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.643791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.643791 (E_RNA) where: Base-Base interactions energy: -572.951 where: short stacking energy: -283.872 Base-Backbone interact. energy: -0.683 local terms energy: -307.009416 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -86.410 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -864.277921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.277921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.277921 (E_RNA) where: Base-Base interactions energy: -552.364 where: short stacking energy: -262.475 Base-Backbone interact. energy: 0.363 local terms energy: -276.276538 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -81.118 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -830.623169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.623169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.423169 (E_RNA) where: Base-Base interactions energy: -531.560 where: short stacking energy: -258.920 Base-Backbone interact. energy: 0.770 local terms energy: -265.633052 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -78.385 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -727.598481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.598481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.598481 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -219.749 Base-Backbone interact. energy: -0.486 local terms energy: -254.559036 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -654.551627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.551627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.351627 (E_RNA) where: Base-Base interactions energy: -387.742 where: short stacking energy: -198.439 Base-Backbone interact. energy: -0.016 local terms energy: -232.593836 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -457.660523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.660523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.660523 (E_RNA) where: Base-Base interactions energy: -230.144 where: short stacking energy: -116.357 Base-Backbone interact. energy: -0.671 local terms energy: -190.846130 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -429.380926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.380926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.380926 (E_RNA) where: Base-Base interactions energy: -210.529 where: short stacking energy: -116.366 Base-Backbone interact. energy: 0.274 local terms energy: -183.125372 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -372.808362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.808362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.808362 (E_RNA) where: Base-Base interactions energy: -163.601 where: short stacking energy: -86.930 Base-Backbone interact. energy: 0.176 local terms energy: -173.382901 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -368.152859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.152859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.752859 (E_RNA) where: Base-Base interactions energy: -168.861 where: short stacking energy: -86.878 Base-Backbone interact. energy: -1.816 local terms energy: -165.075208 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -930.822508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.822508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.822508 (E_RNA) where: Base-Base interactions energy: -600.613 where: short stacking energy: -294.247 Base-Backbone interact. energy: -0.582 local terms energy: -293.627888 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -86.444 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -925.139713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.139713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.139713 (E_RNA) where: Base-Base interactions energy: -634.424 where: short stacking energy: -304.420 Base-Backbone interact. energy: -0.043 local terms energy: -290.672444 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -91.868 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -864.832411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.832411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.832411 (E_RNA) where: Base-Base interactions energy: -542.113 where: short stacking energy: -265.129 Base-Backbone interact. energy: -1.057 local terms energy: -285.662124 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -84.024 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -848.577465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.577465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.577465 (E_RNA) where: Base-Base interactions energy: -536.359 where: short stacking energy: -240.264 Base-Backbone interact. energy: -1.102 local terms energy: -275.115966 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -77.868 Dist. restrs. and SS energy: -36.000 (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: 460 Temperature: 1.100000 Total energy: -773.778779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.778779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.778779 (E_RNA) where: Base-Base interactions energy: -488.882 where: short stacking energy: -225.536 Base-Backbone interact. energy: -0.071 local terms energy: -248.826120 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -627.766884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.766884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566884 (E_RNA) where: Base-Base interactions energy: -360.877 where: short stacking energy: -180.635 Base-Backbone interact. energy: -1.205 local terms energy: -231.484491 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -456.256776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.256776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.056776 (E_RNA) where: Base-Base interactions energy: -240.077 where: short stacking energy: -114.729 Base-Backbone interact. energy: 0.061 local terms energy: -182.040561 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -427.005158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.005158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.005158 (E_RNA) where: Base-Base interactions energy: -216.684 where: short stacking energy: -103.948 Base-Backbone interact. energy: 0.540 local terms energy: -174.861129 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -417.643251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.643251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.643251 (E_RNA) where: Base-Base interactions energy: -199.008 where: short stacking energy: -126.720 Base-Backbone interact. energy: -0.943 local terms energy: -181.692620 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -374.464967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.464967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.264967 (E_RNA) where: Base-Base interactions energy: -164.430 where: short stacking energy: -100.297 Base-Backbone interact. energy: 1.517 local terms energy: -177.352027 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -903.333818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.333818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.333818 (E_RNA) where: Base-Base interactions energy: -579.942 where: short stacking energy: -279.735 Base-Backbone interact. energy: 0.490 local terms energy: -287.882336 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -83.111 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -918.715199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.715199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.715199 (E_RNA) where: Base-Base interactions energy: -615.871 where: short stacking energy: -292.650 Base-Backbone interact. energy: -0.418 local terms energy: -302.426255 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -67.327 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -90.510 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -876.238846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.238846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.238846 (E_RNA) where: Base-Base interactions energy: -540.307 where: short stacking energy: -279.591 Base-Backbone interact. energy: -0.515 local terms energy: -299.416959 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -81.061 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -846.195722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.195722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.795722 (E_RNA) where: Base-Base interactions energy: -528.460 where: short stacking energy: -269.522 Base-Backbone interact. energy: -1.629 local terms energy: -283.706477 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -86.275 Dist. restrs. and SS energy: -32.400 (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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -786.829733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.829733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.829733 (E_RNA) where: Base-Base interactions energy: -484.069 where: short stacking energy: -234.355 Base-Backbone interact. energy: -0.271 local terms energy: -266.490257 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -658.441242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.441242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.441242 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -183.968 Base-Backbone interact. energy: -0.558 local terms energy: -234.193922 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -53.225 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -489.028643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.828643 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.706 local terms energy: -195.274103 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -390.862189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.862189 (E_RNA) where: Base-Base interactions energy: -177.233 where: short stacking energy: -110.477 Base-Backbone interact. energy: 3.283 local terms energy: -180.912547 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -420.287352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.287352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.087352 (E_RNA) where: Base-Base interactions energy: -231.745 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.191 local terms energy: -154.151555 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: -34.200 (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: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -377.461579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.461579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.461579 (E_RNA) where: Base-Base interactions energy: -174.726 where: short stacking energy: -106.215 Base-Backbone interact. energy: 0.583 local terms energy: -167.317952 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: -36.000 (S_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: 462 Temperature: 0.900000 Total energy: -952.608741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.608741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.608741 (E_RNA) where: Base-Base interactions energy: -639.645 where: short stacking energy: -315.247 Base-Backbone interact. energy: -0.919 local terms energy: -312.044758 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -88.800 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -892.650203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.650203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.650203 (E_RNA) where: Base-Base interactions energy: -571.571 where: short stacking energy: -280.349 Base-Backbone interact. energy: -0.971 local terms energy: -284.108531 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -87.841 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -870.265367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.265367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.265367 (E_RNA) where: Base-Base interactions energy: -554.717 where: short stacking energy: -271.984 Base-Backbone interact. energy: -0.890 local terms energy: -278.659134 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -81.474 Dist. restrs. and SS energy: -36.000 (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: 462 Temperature: 1.050000 Total energy: -828.381980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.381980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.381980 (E_RNA) where: Base-Base interactions energy: -514.759 where: short stacking energy: -240.483 Base-Backbone interact. energy: -0.646 local terms energy: -276.976971 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -79.970 Dist. restrs. and SS energy: -36.000 (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: 462 Temperature: 1.100000 Total energy: -756.320352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.320352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.120352 (E_RNA) where: Base-Base interactions energy: -465.710 where: short stacking energy: -229.396 Base-Backbone interact. energy: 0.592 local terms energy: -257.001973 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -63.310 Dist. restrs. and SS energy: -34.200 (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: 462 Temperature: 1.150000 Total energy: -646.793865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.793865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.393865 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -203.628 Base-Backbone interact. energy: 1.153 local terms energy: -222.930204 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -511.356299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.356299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.156299 (E_RNA) where: Base-Base interactions energy: -278.740 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.241 local terms energy: -198.174512 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -411.707192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.707192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.707192 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -114.268 Base-Backbone interact. energy: 0.053 local terms energy: -173.363946 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -382.639906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.639906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.239906 (E_RNA) where: Base-Base interactions energy: -158.119 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.469 local terms energy: -191.652349 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: -32.400 (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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -371.269092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.269092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.869092 (E_RNA) where: Base-Base interactions energy: -192.010 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.602 local terms energy: -146.257297 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -948.450204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.450204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.450204 (E_RNA) where: Base-Base interactions energy: -643.003 where: short stacking energy: -305.983 Base-Backbone interact. energy: -0.177 local terms energy: -305.270047 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -90.591 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -914.993260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.993260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.793260 (E_RNA) where: Base-Base interactions energy: -578.951 where: short stacking energy: -284.067 Base-Backbone interact. energy: -0.560 local terms energy: -301.282278 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -89.865 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -881.847555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.847555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.847555 (E_RNA) where: Base-Base interactions energy: -563.443 where: short stacking energy: -276.396 Base-Backbone interact. energy: 0.594 local terms energy: -282.998830 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -83.045 Dist. restrs. and SS energy: -36.000 (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: 463 Temperature: 1.050000 Total energy: -818.578236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.578236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.378236 (E_RNA) where: Base-Base interactions energy: -516.375 where: short stacking energy: -245.496 Base-Backbone interact. energy: -0.412 local terms energy: -267.591022 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -69.626 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -742.369533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.369533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.369533 (E_RNA) where: Base-Base interactions energy: -467.500 where: short stacking energy: -220.937 Base-Backbone interact. energy: 0.535 local terms energy: -239.405219 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -653.274164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.274164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.074164 (E_RNA) where: Base-Base interactions energy: -385.932 where: short stacking energy: -203.726 Base-Backbone interact. energy: 0.403 local terms energy: -233.545291 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -527.441484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.441484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.241484 (E_RNA) where: Base-Base interactions energy: -288.290 where: short stacking energy: -159.024 Base-Backbone interact. energy: -1.771 local terms energy: -203.180601 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -428.823203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.823203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.423203 (E_RNA) where: Base-Base interactions energy: -224.256 where: short stacking energy: -128.774 Base-Backbone interact. energy: 1.882 local terms energy: -174.049256 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -394.886707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.886707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.886707 (E_RNA) where: Base-Base interactions energy: -200.684 where: short stacking energy: -106.959 Base-Backbone interact. energy: 0.017 local terms energy: -158.219903 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -388.203456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.203456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.203456 (E_RNA) where: Base-Base interactions energy: -181.074 where: short stacking energy: -99.510 Base-Backbone interact. energy: 2.498 local terms energy: -173.627630 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: -36.000 (S_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: 464 Temperature: 0.900000 Total energy: -946.611153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.611153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.611153 (E_RNA) where: Base-Base interactions energy: -642.727 where: short stacking energy: -307.426 Base-Backbone interact. energy: -0.334 local terms energy: -303.550465 where: bonds (distance) C4'-P energy: -56.067 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -88.771 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -923.193373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.193373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.193373 (E_RNA) where: Base-Base interactions energy: -593.289 where: short stacking energy: -293.453 Base-Backbone interact. energy: 0.000 local terms energy: -293.904080 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -64.499 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -86.244 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -850.137445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.137445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.137445 (E_RNA) where: Base-Base interactions energy: -537.667 where: short stacking energy: -245.415 Base-Backbone interact. energy: 0.467 local terms energy: -276.937950 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: -36.000 (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: 464 Temperature: 1.050000 Total energy: -820.708749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.708749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.508749 (E_RNA) where: Base-Base interactions energy: -525.210 where: short stacking energy: -232.967 Base-Backbone interact. energy: -0.537 local terms energy: -260.761118 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -65.347 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -755.396566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.396566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.396566 (E_RNA) where: Base-Base interactions energy: -468.167 where: short stacking energy: -232.199 Base-Backbone interact. energy: 1.070 local terms energy: -252.299239 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -614.977640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.977640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777640 (E_RNA) where: Base-Base interactions energy: -350.046 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.026 local terms energy: -230.706052 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -547.735044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.735044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.735044 (E_RNA) where: Base-Base interactions energy: -296.460 where: short stacking energy: -156.500 Base-Backbone interact. energy: 0.336 local terms energy: -215.610875 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -431.659294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.659294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.659294 (E_RNA) where: Base-Base interactions energy: -216.437 where: short stacking energy: -122.618 Base-Backbone interact. energy: -1.599 local terms energy: -177.623334 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -403.585924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.585924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585924 (E_RNA) where: Base-Base interactions energy: -187.003 where: short stacking energy: -106.404 Base-Backbone interact. energy: -1.446 local terms energy: -179.137063 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -359.108263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.108263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.308263 (E_RNA) where: Base-Base interactions energy: -172.186 where: short stacking energy: -86.540 Base-Backbone interact. energy: 0.179 local terms energy: -158.301555 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -951.592208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.592208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.592208 (E_RNA) where: Base-Base interactions energy: -651.379 where: short stacking energy: -314.084 Base-Backbone interact. energy: -0.646 local terms energy: -299.567125 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -92.390 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -911.311418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.311418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.311418 (E_RNA) where: Base-Base interactions energy: -588.482 where: short stacking energy: -284.705 Base-Backbone interact. energy: 0.559 local terms energy: -287.388642 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -62.415 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -83.955 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -868.620466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.620466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.620466 (E_RNA) where: Base-Base interactions energy: -539.145 where: short stacking energy: -264.680 Base-Backbone interact. energy: 0.898 local terms energy: -294.373503 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -82.232 Dist. restrs. and SS energy: -36.000 (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: 465 Temperature: 1.050000 Total energy: -839.446447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.446447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.446447 (E_RNA) where: Base-Base interactions energy: -544.560 where: short stacking energy: -250.827 Base-Backbone interact. energy: -0.634 local terms energy: -258.252354 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -73.993 Dist. restrs. and SS energy: -36.000 (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: 465 Temperature: 1.100000 Total energy: -735.951595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.951595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.551595 (E_RNA) where: Base-Base interactions energy: -446.850 where: short stacking energy: -222.980 Base-Backbone interact. energy: 1.535 local terms energy: -258.237361 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -623.222841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.222841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222841 (E_RNA) where: Base-Base interactions energy: -366.558 where: short stacking energy: -178.701 Base-Backbone interact. energy: 0.274 local terms energy: -220.938848 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -528.277811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.277811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.277811 (E_RNA) where: Base-Base interactions energy: -294.121 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.764 local terms energy: -197.392841 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -380.299162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.299162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.299162 (E_RNA) where: Base-Base interactions energy: -181.821 where: short stacking energy: -90.652 Base-Backbone interact. energy: 3.353 local terms energy: -165.830705 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -407.049976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.049976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.049976 (E_RNA) where: Base-Base interactions energy: -198.018 where: short stacking energy: -119.350 Base-Backbone interact. energy: 1.465 local terms energy: -174.497332 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -376.090791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.090791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.090791 (E_RNA) where: Base-Base interactions energy: -164.777 where: short stacking energy: -87.586 Base-Backbone interact. energy: 1.913 local terms energy: -177.226707 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: -36.000 (S_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: 466 Temperature: 0.900000 Total energy: -966.647190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.647190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.647190 (E_RNA) where: Base-Base interactions energy: -636.570 where: short stacking energy: -317.998 Base-Backbone interact. energy: -0.041 local terms energy: -330.036264 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -102.206 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: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -917.195096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.195096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.995096 (E_RNA) where: Base-Base interactions energy: -592.179 where: short stacking energy: -279.387 Base-Backbone interact. energy: -1.171 local terms energy: -289.645325 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -87.049 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -847.491596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.491596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.291596 (E_RNA) where: Base-Base interactions energy: -544.830 where: short stacking energy: -265.937 Base-Backbone interact. energy: 2.506 local terms energy: -270.968529 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -82.868 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -842.429437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.429437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.429437 (E_RNA) where: Base-Base interactions energy: -517.785 where: short stacking energy: -259.438 Base-Backbone interact. energy: -0.676 local terms energy: -287.968871 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -82.824 Dist. restrs. and SS energy: -36.000 (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: 466 Temperature: 1.100000 Total energy: -755.566171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.566171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.566171 (E_RNA) where: Base-Base interactions energy: -453.969 where: short stacking energy: -218.113 Base-Backbone interact. energy: -0.311 local terms energy: -265.285591 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -59.797 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -635.307217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.307217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.307217 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -176.729 Base-Backbone interact. energy: -0.745 local terms energy: -207.163970 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -523.871630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.871630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871630 (E_RNA) where: Base-Base interactions energy: -295.477 where: short stacking energy: -173.997 Base-Backbone interact. energy: 2.508 local terms energy: -194.901902 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -361.771097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.171097 (E_RNA) where: Base-Base interactions energy: -163.829 where: short stacking energy: -94.750 Base-Backbone interact. energy: -1.337 local terms energy: -166.005429 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -399.760614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.760614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.560614 (E_RNA) where: Base-Base interactions energy: -181.966 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.524 local terms energy: -183.069792 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: -34.200 (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: 466 Temperature: 1.350000 Total energy: -370.833837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.833837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.633837 (E_RNA) where: Base-Base interactions energy: -178.977 where: short stacking energy: -113.808 Base-Backbone interact. energy: 1.411 local terms energy: -159.068209 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -943.016609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.016609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.016609 (E_RNA) where: Base-Base interactions energy: -653.240 where: short stacking energy: -313.432 Base-Backbone interact. energy: 0.253 local terms energy: -290.030413 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -89.893 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -910.578352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.578352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.578352 (E_RNA) where: Base-Base interactions energy: -576.270 where: short stacking energy: -287.709 Base-Backbone interact. energy: 0.711 local terms energy: -299.019342 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -93.142 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -854.054296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.054296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.054296 (E_RNA) where: Base-Base interactions energy: -555.499 where: short stacking energy: -276.629 Base-Backbone interact. energy: -0.892 local terms energy: -261.663235 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -835.054953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.054953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.654953 (E_RNA) where: Base-Base interactions energy: -524.291 where: short stacking energy: -268.326 Base-Backbone interact. energy: -0.596 local terms energy: -277.767420 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: -32.400 (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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -737.684018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.684018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.684018 (E_RNA) where: Base-Base interactions energy: -470.007 where: short stacking energy: -216.903 Base-Backbone interact. energy: -0.451 local terms energy: -231.225802 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -651.168253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.168253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.168253 (E_RNA) where: Base-Base interactions energy: -376.516 where: short stacking energy: -187.382 Base-Backbone interact. energy: -0.248 local terms energy: -238.404245 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -485.553081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.553081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.553081 (E_RNA) where: Base-Base interactions energy: -256.034 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.570 local terms energy: -192.949665 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -391.677524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.677524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.677524 (E_RNA) where: Base-Base interactions energy: -173.767 where: short stacking energy: -102.595 Base-Backbone interact. energy: -0.067 local terms energy: -181.842760 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -360.766124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.766124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.166124 (E_RNA) where: Base-Base interactions energy: -156.229 where: short stacking energy: -90.303 Base-Backbone interact. energy: -1.350 local terms energy: -181.587414 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -361.599409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.599409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.399409 (E_RNA) where: Base-Base interactions energy: -161.531 where: short stacking energy: -88.380 Base-Backbone interact. energy: -0.623 local terms energy: -165.245925 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -949.224911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.224911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.224911 (E_RNA) where: Base-Base interactions energy: -646.352 where: short stacking energy: -321.886 Base-Backbone interact. energy: -0.648 local terms energy: -302.224826 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -99.372 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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -915.973669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.973669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.973669 (E_RNA) where: Base-Base interactions energy: -575.977 where: short stacking energy: -279.820 Base-Backbone interact. energy: -0.380 local terms energy: -303.617286 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -87.336 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -870.934635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.934635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.534635 (E_RNA) where: Base-Base interactions energy: -554.208 where: short stacking energy: -262.461 Base-Backbone interact. energy: -0.847 local terms energy: -283.479215 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -837.615869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.615869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.615869 (E_RNA) where: Base-Base interactions energy: -530.281 where: short stacking energy: -254.167 Base-Backbone interact. energy: -0.892 local terms energy: -270.443369 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: -36.000 (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: 468 Temperature: 1.100000 Total energy: -747.271317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.271317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.071317 (E_RNA) where: Base-Base interactions energy: -462.070 where: short stacking energy: -209.412 Base-Backbone interact. energy: -0.587 local terms energy: -250.414505 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -58.898 Dist. restrs. and SS energy: -34.200 (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: 468 Temperature: 1.150000 Total energy: -672.356832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.356832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.356832 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -212.288 Base-Backbone interact. energy: -0.917 local terms energy: -232.391573 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -468.120466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.120466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.720466 (E_RNA) where: Base-Base interactions energy: -245.116 where: short stacking energy: -125.159 Base-Backbone interact. energy: -0.752 local terms energy: -189.852058 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -474.497595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.497595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.497595 (E_RNA) where: Base-Base interactions energy: -241.129 where: short stacking energy: -126.339 Base-Backbone interact. energy: 1.234 local terms energy: -198.603049 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -388.783234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.783234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.783234 (E_RNA) where: Base-Base interactions energy: -177.949 where: short stacking energy: -88.049 Base-Backbone interact. energy: 0.075 local terms energy: -174.909022 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -366.839081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.839081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.639081 (E_RNA) where: Base-Base interactions energy: -170.852 where: short stacking energy: -84.156 Base-Backbone interact. energy: 0.821 local terms energy: -162.608695 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -948.485068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.485068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.485068 (E_RNA) where: Base-Base interactions energy: -638.721 where: short stacking energy: -318.292 Base-Backbone interact. energy: -1.222 local terms energy: -308.541910 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -101.188 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -919.187868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.187868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.187868 (E_RNA) where: Base-Base interactions energy: -596.295 where: short stacking energy: -288.293 Base-Backbone interact. energy: -1.366 local terms energy: -285.526800 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -82.222 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -853.724501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.724501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.724501 (E_RNA) where: Base-Base interactions energy: -536.078 where: short stacking energy: -251.595 Base-Backbone interact. energy: -0.683 local terms energy: -280.964107 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -70.250 Dist. restrs. and SS energy: -36.000 (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: 469 Temperature: 1.050000 Total energy: -863.137807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.137807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.137807 (E_RNA) where: Base-Base interactions energy: -539.082 where: short stacking energy: -265.930 Base-Backbone interact. energy: 5.412 local terms energy: -293.468766 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -66.921 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -79.770 Dist. restrs. and SS energy: -36.000 (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: 469 Temperature: 1.100000 Total energy: -735.289506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.289506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.289506 (E_RNA) where: Base-Base interactions energy: -448.248 where: short stacking energy: -211.182 Base-Backbone interact. energy: -1.987 local terms energy: -249.054248 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -700.317496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.317496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.317496 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -198.111 Base-Backbone interact. energy: -1.528 local terms energy: -250.575247 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -556.768254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.768254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.568254 (E_RNA) where: Base-Base interactions energy: -328.751 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.912 local terms energy: -192.905284 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -416.940716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.940716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.740716 (E_RNA) where: Base-Base interactions energy: -191.571 where: short stacking energy: -106.979 Base-Backbone interact. energy: -1.226 local terms energy: -189.943428 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -410.220129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.220129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.220129 (E_RNA) where: Base-Base interactions energy: -210.429 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.152 local terms energy: -163.639512 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -373.180316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.180316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.180316 (E_RNA) where: Base-Base interactions energy: -165.980 where: short stacking energy: -105.778 Base-Backbone interact. energy: 0.594 local terms energy: -171.794889 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: -36.000 (S_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: 470 Temperature: 0.900000 Total energy: -951.403206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.403206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.403206 (E_RNA) where: Base-Base interactions energy: -640.459 where: short stacking energy: -302.583 Base-Backbone interact. energy: -0.113 local terms energy: -310.830954 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -62.772 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -94.292 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -916.952156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.952156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.952156 (E_RNA) where: Base-Base interactions energy: -579.528 where: short stacking energy: -292.571 Base-Backbone interact. energy: -1.029 local terms energy: -300.394601 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -92.409 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -892.151770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.151770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.151770 (E_RNA) where: Base-Base interactions energy: -556.258 where: short stacking energy: -257.026 Base-Backbone interact. energy: -0.820 local terms energy: -299.073878 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -51.547 tors. eta vs tors. theta energy: -77.434 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -789.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.419189 (E_RNA) where: Base-Base interactions energy: -490.033 where: short stacking energy: -239.271 Base-Backbone interact. energy: -0.477 local terms energy: -262.909214 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -67.875 Dist. restrs. and SS energy: -36.000 (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: 470 Temperature: 1.100000 Total energy: -707.146956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.146956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.146956 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -206.990 Base-Backbone interact. energy: 1.637 local terms energy: -248.187368 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -62.796 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -652.849602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.849602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.849602 (E_RNA) where: Base-Base interactions energy: -376.404 where: short stacking energy: -172.601 Base-Backbone interact. energy: -3.390 local terms energy: -237.056049 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -565.337239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.937239 (E_RNA) where: Base-Base interactions energy: -325.891 where: short stacking energy: -151.356 Base-Backbone interact. energy: 4.180 local terms energy: -211.226187 where: bonds (distance) C4'-P energy: -59.206 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -401.799029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.799029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.599029 (E_RNA) where: Base-Base interactions energy: -186.024 where: short stacking energy: -101.635 Base-Backbone interact. energy: -2.706 local terms energy: -178.868726 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -395.470937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.470937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.470937 (E_RNA) where: Base-Base interactions energy: -193.883 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.636 local terms energy: -164.951861 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -371.865462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.865462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.665462 (E_RNA) where: Base-Base interactions energy: -169.811 where: short stacking energy: -99.531 Base-Backbone interact. energy: -0.563 local terms energy: -167.291848 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -946.921307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.921307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.921307 (E_RNA) where: Base-Base interactions energy: -640.012 where: short stacking energy: -313.881 Base-Backbone interact. energy: 0.386 local terms energy: -307.295623 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -93.576 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: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -916.282236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.282236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.282236 (E_RNA) where: Base-Base interactions energy: -570.939 where: short stacking energy: -279.327 Base-Backbone interact. energy: -0.053 local terms energy: -309.290376 where: bonds (distance) C4'-P energy: -57.467 bonds (distance) P-C4' energy: -66.456 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -87.094 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -867.497485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.497485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.497485 (E_RNA) where: Base-Base interactions energy: -552.457 where: short stacking energy: -267.656 Base-Backbone interact. energy: 0.082 local terms energy: -279.122191 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -75.291 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -836.676672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.676672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.676672 (E_RNA) where: Base-Base interactions energy: -513.715 where: short stacking energy: -252.689 Base-Backbone interact. energy: -1.395 local terms energy: -285.566503 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -82.836 Dist. restrs. and SS energy: -36.000 (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: 471 Temperature: 1.100000 Total energy: -698.583125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.583125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.583125 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -205.258 Base-Backbone interact. energy: -0.754 local terms energy: -244.223966 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -697.628059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.628059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.628059 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -222.644 Base-Backbone interact. energy: 0.939 local terms energy: -244.902598 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -583.524507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.524507 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.609 local terms energy: -211.347800 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -388.984758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.984758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.784758 (E_RNA) where: Base-Base interactions energy: -157.157 where: short stacking energy: -93.337 Base-Backbone interact. energy: -1.113 local terms energy: -196.515077 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -371.054061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.054061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.654061 (E_RNA) where: Base-Base interactions energy: -162.770 where: short stacking energy: -95.936 Base-Backbone interact. energy: -1.521 local terms energy: -174.362600 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: -32.400 (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: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -374.591051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.591051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.391051 (E_RNA) where: Base-Base interactions energy: -165.627 where: short stacking energy: -95.452 Base-Backbone interact. energy: -1.335 local terms energy: -173.429225 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -939.135380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.135380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.135380 (E_RNA) where: Base-Base interactions energy: -638.255 where: short stacking energy: -309.089 Base-Backbone interact. energy: -0.541 local terms energy: -300.340177 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -90.134 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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -922.367800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.367800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.367800 (E_RNA) where: Base-Base interactions energy: -585.760 where: short stacking energy: -269.313 Base-Backbone interact. energy: -0.905 local terms energy: -299.702248 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -868.922557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.922557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.922557 (E_RNA) where: Base-Base interactions energy: -550.190 where: short stacking energy: -262.554 Base-Backbone interact. energy: -0.311 local terms energy: -282.421306 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -50.376 tors. eta vs tors. theta energy: -76.188 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -817.446411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.446411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.446411 (E_RNA) where: Base-Base interactions energy: -524.061 where: short stacking energy: -263.918 Base-Backbone interact. energy: 4.098 local terms energy: -261.483489 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: -36.000 (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: 472 Temperature: 1.100000 Total energy: -721.727974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.727974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.727974 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -224.274 Base-Backbone interact. energy: 0.250 local terms energy: -245.351097 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -682.005549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.005549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.005549 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -198.750 Base-Backbone interact. energy: -0.563 local terms energy: -239.090605 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -590.287030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.087030 (E_RNA) where: Base-Base interactions energy: -336.824 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.843 local terms energy: -218.420869 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -404.023822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.023822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.023822 (E_RNA) where: Base-Base interactions energy: -185.899 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.873 local terms energy: -181.252741 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -369.570199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.570199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.370199 (E_RNA) where: Base-Base interactions energy: -171.845 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.497 local terms energy: -163.028382 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: -34.200 (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: 472 Temperature: 1.350000 Total energy: -347.443202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.443202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.443202 (E_RNA) where: Base-Base interactions energy: -161.904 where: short stacking energy: -74.688 Base-Backbone interact. energy: 3.911 local terms energy: -153.450137 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: 5.883 Dist. restrs. and SS energy: -36.000 (S_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: 473 Temperature: 0.900000 Total energy: -938.002006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.002006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.002006 (E_RNA) where: Base-Base interactions energy: -624.871 where: short stacking energy: -295.464 Base-Backbone interact. energy: -0.280 local terms energy: -312.851801 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -90.164 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: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -913.464141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.464141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.464141 (E_RNA) where: Base-Base interactions energy: -581.361 where: short stacking energy: -292.605 Base-Backbone interact. energy: -0.396 local terms energy: -295.706800 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -87.091 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -868.301910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.301910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.301910 (E_RNA) where: Base-Base interactions energy: -548.486 where: short stacking energy: -268.922 Base-Backbone interact. energy: -0.479 local terms energy: -283.337291 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -78.858 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -823.891932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.891932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.691932 (E_RNA) where: Base-Base interactions energy: -517.023 where: short stacking energy: -255.638 Base-Backbone interact. energy: -0.263 local terms energy: -272.405509 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -694.751329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.751329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.551329 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -198.022 Base-Backbone interact. energy: -0.395 local terms energy: -232.452418 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: -34.200 (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: 473 Temperature: 1.150000 Total energy: -662.163331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.163331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.163331 (E_RNA) where: Base-Base interactions energy: -375.241 where: short stacking energy: -185.296 Base-Backbone interact. energy: -0.991 local terms energy: -249.931797 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -594.541722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.541722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341722 (E_RNA) where: Base-Base interactions energy: -350.411 where: short stacking energy: -173.771 Base-Backbone interact. energy: 0.217 local terms energy: -210.147724 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -388.555486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.555486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.155486 (E_RNA) where: Base-Base interactions energy: -184.799 where: short stacking energy: -111.713 Base-Backbone interact. energy: -0.706 local terms energy: -170.650297 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -357.945372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.945372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.945371 (E_RNA) where: Base-Base interactions energy: -176.456 where: short stacking energy: -111.820 Base-Backbone interact. energy: 0.787 local terms energy: -146.276191 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -372.339421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.339421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.939421 (E_RNA) where: Base-Base interactions energy: -155.546 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.252 local terms energy: -184.141128 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -944.995501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.995501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.995501 (E_RNA) where: Base-Base interactions energy: -645.901 where: short stacking energy: -323.353 Base-Backbone interact. energy: -0.016 local terms energy: -299.078784 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -98.606 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -898.807391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.807391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.807391 (E_RNA) where: Base-Base interactions energy: -556.999 where: short stacking energy: -282.660 Base-Backbone interact. energy: -0.173 local terms energy: -305.635031 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -90.989 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -849.013491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.013491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.013491 (E_RNA) where: Base-Base interactions energy: -534.926 where: short stacking energy: -265.527 Base-Backbone interact. energy: -1.370 local terms energy: -276.717339 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -768.844851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.844851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.844851 (E_RNA) where: Base-Base interactions energy: -472.498 where: short stacking energy: -232.022 Base-Backbone interact. energy: -0.429 local terms energy: -259.917390 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: -36.000 (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: 474 Temperature: 1.100000 Total energy: -697.270008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.270008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.270008 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -206.800 Base-Backbone interact. energy: -0.485 local terms energy: -242.129276 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -664.070689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.070689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.070689 (E_RNA) where: Base-Base interactions energy: -399.794 where: short stacking energy: -187.579 Base-Backbone interact. energy: -0.608 local terms energy: -227.668897 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -568.778204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778204 (E_RNA) where: Base-Base interactions energy: -335.939 where: short stacking energy: -150.304 Base-Backbone interact. energy: -1.466 local terms energy: -195.373845 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -413.982670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.982670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.582670 (E_RNA) where: Base-Base interactions energy: -212.283 where: short stacking energy: -130.644 Base-Backbone interact. energy: -0.470 local terms energy: -168.830028 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -400.296569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.296569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.896569 (E_RNA) where: Base-Base interactions energy: -174.613 where: short stacking energy: -105.472 Base-Backbone interact. energy: 2.174 local terms energy: -195.458304 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: -32.400 (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: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -379.888150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.888150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.888150 (E_RNA) where: Base-Base interactions energy: -167.704 where: short stacking energy: -107.296 Base-Backbone interact. energy: 1.200 local terms energy: -177.384524 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: -36.000 (S_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: 475 Temperature: 0.900000 Total energy: -980.474309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.474309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.474309 (E_RNA) where: Base-Base interactions energy: -657.568 where: short stacking energy: -321.314 Base-Backbone interact. energy: -0.621 local terms energy: -322.285208 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -99.338 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -911.389043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.389043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.189043 (E_RNA) where: Base-Base interactions energy: -582.037 where: short stacking energy: -286.774 Base-Backbone interact. energy: 0.277 local terms energy: -295.428864 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -90.250 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -835.244625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.244625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.244625 (E_RNA) where: Base-Base interactions energy: -531.412 where: short stacking energy: -261.446 Base-Backbone interact. energy: -1.174 local terms energy: -266.658214 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -773.351953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.351953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.351953 (E_RNA) where: Base-Base interactions energy: -474.176 where: short stacking energy: -220.175 Base-Backbone interact. energy: -0.635 local terms energy: -262.541224 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -72.626 Dist. restrs. and SS energy: -36.000 (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: 475 Temperature: 1.100000 Total energy: -705.503719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.503719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.503719 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -190.373 Base-Backbone interact. energy: -0.833 local terms energy: -254.591791 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -696.242435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.242435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.242435 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -194.332 Base-Backbone interact. energy: -0.786 local terms energy: -236.217836 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -504.065858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.065858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.865858 (E_RNA) where: Base-Base interactions energy: -282.854 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.017 local terms energy: -186.995472 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -410.934059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.934059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.934059 (E_RNA) where: Base-Base interactions energy: -171.756 where: short stacking energy: -104.864 Base-Backbone interact. energy: -0.941 local terms energy: -202.236979 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -425.221177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.221177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.221177 (E_RNA) where: Base-Base interactions energy: -219.075 where: short stacking energy: -114.642 Base-Backbone interact. energy: 2.076 local terms energy: -172.221740 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -363.467370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.467370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.267370 (E_RNA) where: Base-Base interactions energy: -187.553 where: short stacking energy: -104.208 Base-Backbone interact. energy: 0.506 local terms energy: -142.220513 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -911.968115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.968115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.968115 (E_RNA) where: Base-Base interactions energy: -577.695 where: short stacking energy: -284.281 Base-Backbone interact. energy: -0.172 local terms energy: -298.100604 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -86.832 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -932.519881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.519881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.519881 (E_RNA) where: Base-Base interactions energy: -624.525 where: short stacking energy: -307.108 Base-Backbone interact. energy: -1.713 local terms energy: -306.281514 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -63.855 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -89.900 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -877.016874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.016874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.016874 (E_RNA) where: Base-Base interactions energy: -550.627 where: short stacking energy: -267.561 Base-Backbone interact. energy: 0.092 local terms energy: -290.481640 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -84.738 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -800.057892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.057892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.057892 (E_RNA) where: Base-Base interactions energy: -505.197 where: short stacking energy: -228.933 Base-Backbone interact. energy: -0.951 local terms energy: -257.909272 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -56.733 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -71.428 Dist. restrs. and SS energy: -36.000 (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: 476 Temperature: 1.100000 Total energy: -709.677176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.677176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.477176 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -212.251 Base-Backbone interact. energy: -1.623 local terms energy: -237.389664 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -57.535 Dist. restrs. and SS energy: -34.200 (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: 476 Temperature: 1.150000 Total energy: -648.495688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.495688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.495688 (E_RNA) where: Base-Base interactions energy: -362.747 where: short stacking energy: -179.830 Base-Backbone interact. energy: -0.299 local terms energy: -249.449398 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -508.161666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.161666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.161666 (E_RNA) where: Base-Base interactions energy: -261.398 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.600 local terms energy: -210.162789 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -407.679602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.679602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.479602 (E_RNA) where: Base-Base interactions energy: -190.983 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.320 local terms energy: -182.177138 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -407.784225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.784225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.584225 (E_RNA) where: Base-Base interactions energy: -230.000 where: short stacking energy: -113.905 Base-Backbone interact. energy: -1.120 local terms energy: -142.464639 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -376.944908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.944908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.944908 (E_RNA) where: Base-Base interactions energy: -172.720 where: short stacking energy: -92.379 Base-Backbone interact. energy: 2.576 local terms energy: -170.801236 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: -36.000 (S_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: 477 Temperature: 0.900000 Total energy: -925.475693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.475693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.475693 (E_RNA) where: Base-Base interactions energy: -574.062 where: short stacking energy: -282.026 Base-Backbone interact. energy: -0.745 local terms energy: -314.669126 where: bonds (distance) C4'-P energy: -60.430 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -97.424 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -925.869978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.869978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.869978 (E_RNA) where: Base-Base interactions energy: -617.931 where: short stacking energy: -299.260 Base-Backbone interact. energy: -0.145 local terms energy: -307.793810 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -95.704 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: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -868.027632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.027632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.827632 (E_RNA) where: Base-Base interactions energy: -550.375 where: short stacking energy: -259.740 Base-Backbone interact. energy: -1.581 local terms energy: -281.871395 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -82.416 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -815.642500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.642500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.642500 (E_RNA) where: Base-Base interactions energy: -510.352 where: short stacking energy: -251.578 Base-Backbone interact. energy: -1.343 local terms energy: -267.947224 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -69.091 Dist. restrs. and SS energy: -36.000 (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: 477 Temperature: 1.100000 Total energy: -712.106392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.106392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.906392 (E_RNA) where: Base-Base interactions energy: -435.264 where: short stacking energy: -196.782 Base-Backbone interact. energy: -0.632 local terms energy: -242.010869 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: -34.200 (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: 477 Temperature: 1.150000 Total energy: -654.964077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.964077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.764077 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -193.156 Base-Backbone interact. energy: -0.926 local terms energy: -221.486385 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -592.015986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.015986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015986 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -176.979 Base-Backbone interact. energy: -2.121 local terms energy: -220.164429 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -414.334937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.334937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.334937 (E_RNA) where: Base-Base interactions energy: -168.725 where: short stacking energy: -102.309 Base-Backbone interact. energy: -1.667 local terms energy: -207.943243 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -382.703250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.703250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.703250 (E_RNA) where: Base-Base interactions energy: -167.374 where: short stacking energy: -107.151 Base-Backbone interact. energy: -0.934 local terms energy: -178.395941 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -371.558926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.558926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.558926 (E_RNA) where: Base-Base interactions energy: -172.125 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.835 local terms energy: -162.599128 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -943.867623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.867623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.867623 (E_RNA) where: Base-Base interactions energy: -641.448 where: short stacking energy: -311.701 Base-Backbone interact. energy: -0.039 local terms energy: -302.380595 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -99.901 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: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -924.382013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.382013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.382013 (E_RNA) where: Base-Base interactions energy: -584.310 where: short stacking energy: -277.276 Base-Backbone interact. energy: -0.457 local terms energy: -303.614685 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -86.856 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -827.482314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.482314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.482314 (E_RNA) where: Base-Base interactions energy: -527.205 where: short stacking energy: -239.985 Base-Backbone interact. energy: -0.925 local terms energy: -263.352153 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -62.087 Dist. restrs. and SS energy: -36.000 (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: 478 Temperature: 1.050000 Total energy: -845.773837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.773837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.573837 (E_RNA) where: Base-Base interactions energy: -521.136 where: short stacking energy: -244.088 Base-Backbone interact. energy: -0.985 local terms energy: -289.452450 where: bonds (distance) C4'-P energy: -56.857 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -79.469 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -686.910368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.910368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.910368 (E_RNA) where: Base-Base interactions energy: -404.835 where: short stacking energy: -207.985 Base-Backbone interact. energy: -2.082 local terms energy: -243.993903 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -651.836028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.836028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.836028 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.593 local terms energy: -227.991345 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -611.261185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.261185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.261185 (E_RNA) where: Base-Base interactions energy: -345.004 where: short stacking energy: -154.317 Base-Backbone interact. energy: -1.130 local terms energy: -229.126689 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -409.728504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.728504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.728504 (E_RNA) where: Base-Base interactions energy: -179.683 where: short stacking energy: -107.722 Base-Backbone interact. energy: -0.592 local terms energy: -193.454029 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -381.769646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.769646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.769646 (E_RNA) where: Base-Base interactions energy: -167.225 where: short stacking energy: -99.345 Base-Backbone interact. energy: -1.362 local terms energy: -177.182713 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -360.693161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.693161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.693161 (E_RNA) where: Base-Base interactions energy: -151.340 where: short stacking energy: -80.836 Base-Backbone interact. energy: 2.983 local terms energy: -176.335311 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -0.777 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -943.484000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.484000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.484000 (E_RNA) where: Base-Base interactions energy: -640.832 where: short stacking energy: -316.167 Base-Backbone interact. energy: -0.199 local terms energy: -302.452456 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -97.122 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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -926.998537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.998537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.998537 (E_RNA) where: Base-Base interactions energy: -590.392 where: short stacking energy: -309.086 Base-Backbone interact. energy: -0.057 local terms energy: -300.549695 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -65.308 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -93.821 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -833.204972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.204972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.204972 (E_RNA) where: Base-Base interactions energy: -509.607 where: short stacking energy: -243.439 Base-Backbone interact. energy: -1.216 local terms energy: -286.381721 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: -36.000 (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: 479 Temperature: 1.050000 Total energy: -846.984020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.984020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.984020 (E_RNA) where: Base-Base interactions energy: -536.727 where: short stacking energy: -253.000 Base-Backbone interact. energy: -0.491 local terms energy: -273.765904 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -80.867 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -656.905924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.905924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.905924 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -205.666 Base-Backbone interact. energy: 0.766 local terms energy: -248.917531 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -648.577424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.577424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.577424 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -195.394 Base-Backbone interact. energy: -2.516 local terms energy: -224.546779 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -643.829021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.829021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.429021 (E_RNA) where: Base-Base interactions energy: -385.217 where: short stacking energy: -205.525 Base-Backbone interact. energy: 0.509 local terms energy: -226.721334 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -427.412911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.412911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.212911 (E_RNA) where: Base-Base interactions energy: -206.514 where: short stacking energy: -114.231 Base-Backbone interact. energy: -0.020 local terms energy: -186.678967 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -416.167268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.167268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.967268 (E_RNA) where: Base-Base interactions energy: -195.950 where: short stacking energy: -121.016 Base-Backbone interact. energy: -1.274 local terms energy: -184.743883 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -353.431831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.431831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.431831 (E_RNA) where: Base-Base interactions energy: -136.191 where: short stacking energy: -70.481 Base-Backbone interact. energy: -0.741 local terms energy: -180.499930 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: -36.000 (S_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: 480 Temperature: 0.900000 Total energy: -947.796246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.796246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.796246 (E_RNA) where: Base-Base interactions energy: -630.120 where: short stacking energy: -298.822 Base-Backbone interact. energy: -0.562 local terms energy: -317.114397 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -95.087 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -910.309459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.309459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.309459 (E_RNA) where: Base-Base interactions energy: -572.331 where: short stacking energy: -264.308 Base-Backbone interact. energy: -0.076 local terms energy: -301.901994 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -83.760 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -849.398174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.398174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.398174 (E_RNA) where: Base-Base interactions energy: -526.466 where: short stacking energy: -258.642 Base-Backbone interact. energy: -0.248 local terms energy: -286.684161 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -75.557 Dist. restrs. and SS energy: -36.000 (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: 480 Temperature: 1.050000 Total energy: -840.253025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.253025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.253025 (E_RNA) where: Base-Base interactions energy: -535.222 where: short stacking energy: -261.188 Base-Backbone interact. energy: -0.574 local terms energy: -268.457367 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -80.110 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -631.153275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.153275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153275 (E_RNA) where: Base-Base interactions energy: -364.733 where: short stacking energy: -189.437 Base-Backbone interact. energy: -1.047 local terms energy: -229.373596 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -637.239678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.239678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.239678 (E_RNA) where: Base-Base interactions energy: -379.312 where: short stacking energy: -179.341 Base-Backbone interact. energy: -0.981 local terms energy: -220.946928 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -665.795581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.795581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.595581 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -168.543 Base-Backbone interact. energy: 1.204 local terms energy: -225.714223 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -414.096388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.096388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.096388 (E_RNA) where: Base-Base interactions energy: -204.839 where: short stacking energy: -122.142 Base-Backbone interact. energy: -1.109 local terms energy: -172.148861 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -395.722846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.722846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.322846 (E_RNA) where: Base-Base interactions energy: -169.413 where: short stacking energy: -104.770 Base-Backbone interact. energy: 1.658 local terms energy: -195.567009 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: -32.400 (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: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -366.832892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.832892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.632892 (E_RNA) where: Base-Base interactions energy: -169.670 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.442 local terms energy: -162.520651 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -957.633730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.633730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.633730 (E_RNA) where: Base-Base interactions energy: -638.038 where: short stacking energy: -317.513 Base-Backbone interact. energy: -0.022 local terms energy: -319.573291 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -46.337 tors. eta vs tors. theta energy: -96.957 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: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -903.687341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.687341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.687341 (E_RNA) where: Base-Base interactions energy: -562.515 where: short stacking energy: -267.887 Base-Backbone interact. energy: -0.509 local terms energy: -304.663457 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -62.656 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -92.105 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -860.270994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.270994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.270994 (E_RNA) where: Base-Base interactions energy: -522.221 where: short stacking energy: -249.484 Base-Backbone interact. energy: -1.982 local terms energy: -300.067741 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -85.608 Dist. restrs. and SS energy: -36.000 (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: 481 Temperature: 1.050000 Total energy: -885.585210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.585210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.385210 (E_RNA) where: Base-Base interactions energy: -554.343 where: short stacking energy: -269.486 Base-Backbone interact. energy: -0.386 local terms energy: -296.656095 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -87.379 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -649.761843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.761843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.761843 (E_RNA) where: Base-Base interactions energy: -374.942 where: short stacking energy: -183.110 Base-Backbone interact. energy: -0.268 local terms energy: -238.551849 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -605.666202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.666202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.666202 (E_RNA) where: Base-Base interactions energy: -353.881 where: short stacking energy: -168.470 Base-Backbone interact. energy: -1.197 local terms energy: -214.588089 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -686.857754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.857754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.857754 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -195.748 Base-Backbone interact. energy: -0.268 local terms energy: -228.102536 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -397.017315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.017315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.017315 (E_RNA) where: Base-Base interactions energy: -173.838 where: short stacking energy: -89.158 Base-Backbone interact. energy: 0.772 local terms energy: -187.950819 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -382.149399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.149399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.949399 (E_RNA) where: Base-Base interactions energy: -164.536 where: short stacking energy: -110.117 Base-Backbone interact. energy: 0.756 local terms energy: -184.169885 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -379.825514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.825514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.625514 (E_RNA) where: Base-Base interactions energy: -165.410 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.328 local terms energy: -179.887298 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -956.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.962154 (E_RNA) where: Base-Base interactions energy: -635.613 where: short stacking energy: -312.974 Base-Backbone interact. energy: -0.337 local terms energy: -321.012197 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -97.210 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -902.675970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.675970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.275970 (E_RNA) where: Base-Base interactions energy: -563.332 where: short stacking energy: -281.890 Base-Backbone interact. energy: -0.341 local terms energy: -306.603664 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -63.986 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -92.869 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -860.402125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.402125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.402125 (E_RNA) where: Base-Base interactions energy: -540.868 where: short stacking energy: -270.857 Base-Backbone interact. energy: -0.129 local terms energy: -283.405307 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -78.407 Dist. restrs. and SS energy: -36.000 (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: 482 Temperature: 1.050000 Total energy: -856.100194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.100194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.100194 (E_RNA) where: Base-Base interactions energy: -541.905 where: short stacking energy: -255.392 Base-Backbone interact. energy: -2.063 local terms energy: -276.132505 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -77.753 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -672.753717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.753717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.753717 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -210.615 Base-Backbone interact. energy: -1.009 local terms energy: -246.504143 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -606.139427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.139427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.939427 (E_RNA) where: Base-Base interactions energy: -344.952 where: short stacking energy: -187.701 Base-Backbone interact. energy: -2.630 local terms energy: -224.357404 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: -34.200 (S_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: 482 Temperature: 1.200000 Total energy: -621.337832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.337832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937832 (E_RNA) where: Base-Base interactions energy: -366.437 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.751 local terms energy: -221.749227 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -407.031292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.031292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.831292 (E_RNA) where: Base-Base interactions energy: -200.510 where: short stacking energy: -122.650 Base-Backbone interact. energy: -1.180 local terms energy: -171.141708 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -385.044395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.044395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.044395 (E_RNA) where: Base-Base interactions energy: -181.517 where: short stacking energy: -99.026 Base-Backbone interact. energy: -0.777 local terms energy: -166.750169 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -356.959448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.959448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.759448 (E_RNA) where: Base-Base interactions energy: -177.884 where: short stacking energy: -105.525 Base-Backbone interact. energy: 1.369 local terms energy: -146.245076 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -942.469710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.469710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.469710 (E_RNA) where: Base-Base interactions energy: -637.318 where: short stacking energy: -308.140 Base-Backbone interact. energy: -1.500 local terms energy: -303.652373 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -101.539 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -844.160474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.160474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.160474 (E_RNA) where: Base-Base interactions energy: -540.937 where: short stacking energy: -268.127 Base-Backbone interact. energy: -0.332 local terms energy: -266.891773 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -904.815053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.815053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.615053 (E_RNA) where: Base-Base interactions energy: -577.953 where: short stacking energy: -284.274 Base-Backbone interact. energy: -0.027 local terms energy: -292.634799 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -93.401 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -833.516178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.516178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.516178 (E_RNA) where: Base-Base interactions energy: -535.498 where: short stacking energy: -248.703 Base-Backbone interact. energy: -0.247 local terms energy: -261.771232 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -75.865 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -657.006314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.006314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.006314 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -199.471 Base-Backbone interact. energy: -1.342 local terms energy: -237.075931 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -62.027 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -705.422001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.422001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.422001 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -204.843 Base-Backbone interact. energy: 4.521 local terms energy: -233.070195 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -607.482046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.482046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.482046 (E_RNA) where: Base-Base interactions energy: -338.942 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.933 local terms energy: -231.607186 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -396.668072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.668072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.068072 (E_RNA) where: Base-Base interactions energy: -170.837 where: short stacking energy: -102.461 Base-Backbone interact. energy: -1.204 local terms energy: -194.026899 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -407.688370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.688370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.488370 (E_RNA) where: Base-Base interactions energy: -182.079 where: short stacking energy: -111.895 Base-Backbone interact. energy: -0.706 local terms energy: -190.703348 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: -34.200 (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: 483 Temperature: 1.350000 Total energy: -374.164017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.164017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.164017 (E_RNA) where: Base-Base interactions energy: -177.837 where: short stacking energy: -112.786 Base-Backbone interact. energy: 0.393 local terms energy: -160.720135 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -959.713503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.713503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.713503 (E_RNA) where: Base-Base interactions energy: -647.815 where: short stacking energy: -326.808 Base-Backbone interact. energy: -0.036 local terms energy: -311.862238 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -97.840 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -872.057917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.057917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.057917 (E_RNA) where: Base-Base interactions energy: -539.453 where: short stacking energy: -261.303 Base-Backbone interact. energy: -0.351 local terms energy: -296.253787 where: bonds (distance) C4'-P energy: -60.204 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -66.340 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: -36.000 (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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -904.304307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.304307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.304307 (E_RNA) where: Base-Base interactions energy: -580.795 where: short stacking energy: -264.078 Base-Backbone interact. energy: 0.991 local terms energy: -288.500752 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -86.779 Dist. restrs. and SS energy: -36.000 (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: 484 Temperature: 1.050000 Total energy: -829.447481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.447481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.447481 (E_RNA) where: Base-Base interactions energy: -528.256 where: short stacking energy: -257.535 Base-Backbone interact. energy: 0.170 local terms energy: -265.361378 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -79.335 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -650.968867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.968867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.968867 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -187.896 Base-Backbone interact. energy: 0.696 local terms energy: -246.195169 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -691.982889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.982889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.982889 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -193.465 Base-Backbone interact. energy: -1.447 local terms energy: -245.619142 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -619.424728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.424728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224728 (E_RNA) where: Base-Base interactions energy: -370.240 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.314 local terms energy: -214.671535 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -450.663363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.663363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.463363 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -127.806 Base-Backbone interact. energy: -0.349 local terms energy: -184.268915 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -393.154567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.154567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.154567 (E_RNA) where: Base-Base interactions energy: -184.119 where: short stacking energy: -98.678 Base-Backbone interact. energy: -0.895 local terms energy: -172.139836 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -363.852023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.852023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.852023 (E_RNA) where: Base-Base interactions energy: -174.291 where: short stacking energy: -100.882 Base-Backbone interact. energy: -1.227 local terms energy: -152.334562 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -960.351089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.351089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.351089 (E_RNA) where: Base-Base interactions energy: -651.191 where: short stacking energy: -319.117 Base-Backbone interact. energy: 0.574 local terms energy: -309.734720 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -96.385 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: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -923.983183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.983183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.783183 (E_RNA) where: Base-Base interactions energy: -579.600 where: short stacking energy: -278.307 Base-Backbone interact. energy: 0.103 local terms energy: -310.285709 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -88.849 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -876.274556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.274556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.274556 (E_RNA) where: Base-Base interactions energy: -537.004 where: short stacking energy: -269.804 Base-Backbone interact. energy: -0.343 local terms energy: -302.927208 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: -36.000 (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: 485 Temperature: 1.050000 Total energy: -834.479287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.479287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.479287 (E_RNA) where: Base-Base interactions energy: -530.108 where: short stacking energy: -255.672 Base-Backbone interact. energy: -0.547 local terms energy: -267.824485 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -74.743 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -641.602402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.602402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.602402 (E_RNA) where: Base-Base interactions energy: -372.814 where: short stacking energy: -189.467 Base-Backbone interact. energy: -1.039 local terms energy: -231.749316 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: -36.000 (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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -652.016540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.016540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.016540 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -176.029 Base-Backbone interact. energy: 0.655 local terms energy: -208.582531 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -596.351015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.151015 (E_RNA) where: Base-Base interactions energy: -341.023 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.720 local terms energy: -220.407181 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -402.047644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.047644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.847644 (E_RNA) where: Base-Base interactions energy: -185.698 where: short stacking energy: -116.626 Base-Backbone interact. energy: 0.626 local terms energy: -182.776067 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -461.620093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.620093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.620093 (E_RNA) where: Base-Base interactions energy: -229.854 where: short stacking energy: -135.631 Base-Backbone interact. energy: 0.591 local terms energy: -196.356938 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -368.164798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.164798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.764798 (E_RNA) where: Base-Base interactions energy: -170.778 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.264 local terms energy: -164.722830 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -960.701500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.701500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.701500 (E_RNA) where: Base-Base interactions energy: -632.304 where: short stacking energy: -306.276 Base-Backbone interact. energy: -1.334 local terms energy: -327.064218 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -67.963 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -98.279 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: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -926.045981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.045981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.045981 (E_RNA) where: Base-Base interactions energy: -594.638 where: short stacking energy: -295.542 Base-Backbone interact. energy: 0.137 local terms energy: -295.544872 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -88.756 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -880.041996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.041996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.041996 (E_RNA) where: Base-Base interactions energy: -548.212 where: short stacking energy: -273.796 Base-Backbone interact. energy: -0.050 local terms energy: -295.779498 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -82.565 Dist. restrs. and SS energy: -36.000 (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: 486 Temperature: 1.050000 Total energy: -839.593449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.593449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.593449 (E_RNA) where: Base-Base interactions energy: -521.698 where: short stacking energy: -245.096 Base-Backbone interact. energy: -0.457 local terms energy: -281.439026 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -74.156 Dist. restrs. and SS energy: -36.000 (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: 486 Temperature: 1.100000 Total energy: -747.192428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.192428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.992428 (E_RNA) where: Base-Base interactions energy: -465.796 where: short stacking energy: -228.766 Base-Backbone interact. energy: 1.564 local terms energy: -248.760397 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -64.051 Dist. restrs. and SS energy: -34.200 (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: 486 Temperature: 1.150000 Total energy: -680.644070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.644070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.644070 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -201.130 Base-Backbone interact. energy: 2.252 local terms energy: -221.992986 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -536.222084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.222084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.222084 (E_RNA) where: Base-Base interactions energy: -299.384 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.608 local terms energy: -200.230144 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -446.709176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.709176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.709176 (E_RNA) where: Base-Base interactions energy: -226.105 where: short stacking energy: -127.323 Base-Backbone interact. energy: 1.954 local terms energy: -186.558135 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -396.507756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.507756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.307756 (E_RNA) where: Base-Base interactions energy: -180.164 where: short stacking energy: -107.273 Base-Backbone interact. energy: 0.588 local terms energy: -182.731598 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -364.346082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.346082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.346082 (E_RNA) where: Base-Base interactions energy: -157.019 where: short stacking energy: -92.771 Base-Backbone interact. energy: -1.108 local terms energy: -170.219844 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -960.035334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.035334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.035334 (E_RNA) where: Base-Base interactions energy: -642.136 where: short stacking energy: -316.341 Base-Backbone interact. energy: -0.470 local terms energy: -317.429429 where: bonds (distance) C4'-P energy: -62.927 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -98.551 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: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -897.388853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.388853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.388853 (E_RNA) where: Base-Base interactions energy: -569.764 where: short stacking energy: -274.607 Base-Backbone interact. energy: -0.321 local terms energy: -291.303277 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -83.651 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -872.596774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.596774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.396774 (E_RNA) where: Base-Base interactions energy: -543.639 where: short stacking energy: -266.201 Base-Backbone interact. energy: -0.973 local terms energy: -293.785246 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -80.309 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -789.168282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.168282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.168282 (E_RNA) where: Base-Base interactions energy: -498.394 where: short stacking energy: -235.308 Base-Backbone interact. energy: -0.174 local terms energy: -254.600846 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -764.558997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.558997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.558997 (E_RNA) where: Base-Base interactions energy: -471.172 where: short stacking energy: -228.694 Base-Backbone interact. energy: -0.337 local terms energy: -257.050288 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -63.075 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -698.173484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.173484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.173484 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -204.625 Base-Backbone interact. energy: 0.049 local terms energy: -239.455472 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -539.750831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.350831 (E_RNA) where: Base-Base interactions energy: -292.663 where: short stacking energy: -152.386 Base-Backbone interact. energy: 0.376 local terms energy: -215.063520 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -417.181952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.181952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.181952 (E_RNA) where: Base-Base interactions energy: -200.409 where: short stacking energy: -118.771 Base-Backbone interact. energy: 1.859 local terms energy: -182.631612 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -374.415076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.415076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.215076 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.562 local terms energy: -159.490037 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -378.690714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.690714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.490714 (E_RNA) where: Base-Base interactions energy: -165.358 where: short stacking energy: -103.640 Base-Backbone interact. energy: 0.881 local terms energy: -180.013255 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -979.262994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.262994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.262994 (E_RNA) where: Base-Base interactions energy: -649.389 where: short stacking energy: -324.335 Base-Backbone interact. energy: -1.427 local terms energy: -328.446976 where: bonds (distance) C4'-P energy: -61.161 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -100.723 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: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -901.154814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.154814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.154814 (E_RNA) where: Base-Base interactions energy: -568.229 where: short stacking energy: -269.214 Base-Backbone interact. energy: 6.101 local terms energy: -303.027333 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -82.264 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -842.763241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.763241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.763241 (E_RNA) where: Base-Base interactions energy: -532.696 where: short stacking energy: -265.675 Base-Backbone interact. energy: 1.845 local terms energy: -275.912705 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -77.257 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -790.040645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.040645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.040645 (E_RNA) where: Base-Base interactions energy: -485.353 where: short stacking energy: -216.401 Base-Backbone interact. energy: -0.517 local terms energy: -268.171191 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -734.320001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.320001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.320001 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -208.153 Base-Backbone interact. energy: -0.722 local terms energy: -275.243345 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -639.331762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.331762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.931762 (E_RNA) where: Base-Base interactions energy: -396.011 where: short stacking energy: -177.843 Base-Backbone interact. energy: -1.803 local terms energy: -209.117835 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -494.565381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.565381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.565381 (E_RNA) where: Base-Base interactions energy: -251.900 where: short stacking energy: -146.219 Base-Backbone interact. energy: 0.657 local terms energy: -207.322778 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -421.517028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.517028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.517028 (E_RNA) where: Base-Base interactions energy: -201.780 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.401 local terms energy: -183.336076 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -419.448603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.448603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.248603 (E_RNA) where: Base-Base interactions energy: -194.929 where: short stacking energy: -110.305 Base-Backbone interact. energy: 2.686 local terms energy: -193.005662 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -371.046768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.046768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.046768 (E_RNA) where: Base-Base interactions energy: -177.958 where: short stacking energy: -109.181 Base-Backbone interact. energy: 0.152 local terms energy: -157.240636 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: -36.000 (S_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: -949.129613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.129613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.129613 (E_RNA) where: Base-Base interactions energy: -641.917 where: short stacking energy: -316.937 Base-Backbone interact. energy: -0.436 local terms energy: -306.776731 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -97.612 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: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -898.165168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.165168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.165168 (E_RNA) where: Base-Base interactions energy: -567.026 where: short stacking energy: -287.492 Base-Backbone interact. energy: -0.985 local terms energy: -294.154574 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -62.938 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -88.248 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -847.216710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.216710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.216710 (E_RNA) where: Base-Base interactions energy: -534.515 where: short stacking energy: -244.736 Base-Backbone interact. energy: -0.944 local terms energy: -275.757489 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: -36.000 (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: 489 Temperature: 1.050000 Total energy: -755.058880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.058880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.858880 (E_RNA) where: Base-Base interactions energy: -468.861 where: short stacking energy: -238.213 Base-Backbone interact. energy: -1.624 local terms energy: -250.373395 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -793.179081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.179081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.179081 (E_RNA) where: Base-Base interactions energy: -505.542 where: short stacking energy: -227.721 Base-Backbone interact. energy: 2.497 local terms energy: -254.134588 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -625.354132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.354132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.354132 (E_RNA) where: Base-Base interactions energy: -359.013 where: short stacking energy: -168.690 Base-Backbone interact. energy: 2.277 local terms energy: -232.618580 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -528.000200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.000200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.000200 (E_RNA) where: Base-Base interactions energy: -270.261 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.091 local terms energy: -221.647805 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -415.988624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.988624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.588624 (E_RNA) where: Base-Base interactions energy: -201.944 where: short stacking energy: -127.189 Base-Backbone interact. energy: -1.297 local terms energy: -180.347779 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -367.447740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.447740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.247740 (E_RNA) where: Base-Base interactions energy: -168.592 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.994 local terms energy: -163.661386 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: 2.870 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -389.292100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.292100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.092100 (E_RNA) where: Base-Base interactions energy: -161.905 where: short stacking energy: -93.553 Base-Backbone interact. energy: -2.126 local terms energy: -191.061354 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -951.146438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.146438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.146438 (E_RNA) where: Base-Base interactions energy: -645.175 where: short stacking energy: -299.593 Base-Backbone interact. energy: -1.248 local terms energy: -304.723201 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -95.298 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -903.210808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.210808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.010808 (E_RNA) where: Base-Base interactions energy: -569.891 where: short stacking energy: -276.788 Base-Backbone interact. energy: -0.432 local terms energy: -298.687173 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -85.781 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -858.195077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.195077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.995077 (E_RNA) where: Base-Base interactions energy: -558.125 where: short stacking energy: -260.050 Base-Backbone interact. energy: -1.584 local terms energy: -264.286522 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -769.479304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.479304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.479304 (E_RNA) where: Base-Base interactions energy: -476.963 where: short stacking energy: -234.671 Base-Backbone interact. energy: -1.413 local terms energy: -255.102541 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -61.923 Dist. restrs. and SS energy: -36.000 (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: 490 Temperature: 1.100000 Total energy: -765.147362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.147362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.147362 (E_RNA) where: Base-Base interactions energy: -489.757 where: short stacking energy: -227.782 Base-Backbone interact. energy: 0.313 local terms energy: -239.703138 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -635.291222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.291222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291222 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.508 local terms energy: -213.947548 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -479.831400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.831400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.831400 (E_RNA) where: Base-Base interactions energy: -251.565 where: short stacking energy: -132.058 Base-Backbone interact. energy: 1.830 local terms energy: -194.096219 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -398.886009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.886009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.886009 (E_RNA) where: Base-Base interactions energy: -174.085 where: short stacking energy: -83.420 Base-Backbone interact. energy: 2.763 local terms energy: -191.563466 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -355.100948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.100948 (E_RNA) where: Base-Base interactions energy: -161.498 where: short stacking energy: -78.624 Base-Backbone interact. energy: 0.895 local terms energy: -158.498722 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: 0.932 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -359.885253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.885253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.885253 (E_RNA) where: Base-Base interactions energy: -158.552 where: short stacking energy: -86.764 Base-Backbone interact. energy: 1.349 local terms energy: -166.682625 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: -36.000 (S_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: 491 Temperature: 0.900000 Total energy: -944.986457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.986457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.186457 (E_RNA) where: Base-Base interactions energy: -642.310 where: short stacking energy: -311.731 Base-Backbone interact. energy: 0.394 local terms energy: -301.270200 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -91.567 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -904.088054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.088054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.088054 (E_RNA) where: Base-Base interactions energy: -572.795 where: short stacking energy: -284.389 Base-Backbone interact. energy: -1.032 local terms energy: -294.261081 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -82.387 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -847.208953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.208953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.208953 (E_RNA) where: Base-Base interactions energy: -539.500 where: short stacking energy: -261.778 Base-Backbone interact. energy: -0.217 local terms energy: -271.491765 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -83.458 Dist. restrs. and SS energy: -36.000 (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: 491 Temperature: 1.050000 Total energy: -823.260461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.260461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.260461 (E_RNA) where: Base-Base interactions energy: -505.035 where: short stacking energy: -239.749 Base-Backbone interact. energy: -0.994 local terms energy: -281.231874 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -74.315 Dist. restrs. and SS energy: -36.000 (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: 491 Temperature: 1.100000 Total energy: -746.760696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.760696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.760696 (E_RNA) where: Base-Base interactions energy: -464.864 where: short stacking energy: -227.950 Base-Backbone interact. energy: -0.739 local terms energy: -245.157014 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -641.300961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.300961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.300961 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -184.763 Base-Backbone interact. energy: 0.215 local terms energy: -217.653364 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -465.852756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.852756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.652756 (E_RNA) where: Base-Base interactions energy: -250.633 where: short stacking energy: -121.342 Base-Backbone interact. energy: -1.501 local terms energy: -179.518976 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -418.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.477407 (E_RNA) where: Base-Base interactions energy: -200.487 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.381 local terms energy: -181.609372 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -361.040098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.040098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.840098 (E_RNA) where: Base-Base interactions energy: -158.797 where: short stacking energy: -87.513 Base-Backbone interact. energy: -2.245 local terms energy: -165.798784 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: -34.200 (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: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -381.322151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.322151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.322151 (E_RNA) where: Base-Base interactions energy: -173.014 where: short stacking energy: -105.654 Base-Backbone interact. energy: 0.016 local terms energy: -172.323956 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: -36.000 (S_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: 492 Temperature: 0.900000 Total energy: -964.665233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.665233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.665233 (E_RNA) where: Base-Base interactions energy: -642.592 where: short stacking energy: -311.483 Base-Backbone interact. energy: 0.505 local terms energy: -322.578769 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -95.900 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: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -904.089228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.089228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.089228 (E_RNA) where: Base-Base interactions energy: -576.899 where: short stacking energy: -289.788 Base-Backbone interact. energy: -0.729 local terms energy: -290.461609 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -65.190 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -87.419 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -838.370382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.370382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.370382 (E_RNA) where: Base-Base interactions energy: -525.314 where: short stacking energy: -243.309 Base-Backbone interact. energy: -1.192 local terms energy: -275.863819 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -70.913 Dist. restrs. and SS energy: -36.000 (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: 492 Temperature: 1.050000 Total energy: -778.132849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.132849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.932849 (E_RNA) where: Base-Base interactions energy: -488.596 where: short stacking energy: -235.020 Base-Backbone interact. energy: 1.864 local terms energy: -257.201087 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -69.809 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -749.354526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.354526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.154526 (E_RNA) where: Base-Base interactions energy: -463.382 where: short stacking energy: -210.270 Base-Backbone interact. energy: -1.160 local terms energy: -250.612188 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: -34.200 (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: 492 Temperature: 1.150000 Total energy: -626.169953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.169953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.169953 (E_RNA) where: Base-Base interactions energy: -366.138 where: short stacking energy: -191.076 Base-Backbone interact. energy: 1.371 local terms energy: -225.402773 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: -36.000 (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: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -447.309190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.309190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.309190 (E_RNA) where: Base-Base interactions energy: -224.719 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.197 local terms energy: -186.392540 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -496.515997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.515997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.315997 (E_RNA) where: Base-Base interactions energy: -263.582 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.629 local terms energy: -198.104259 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -377.744414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.744414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.544414 (E_RNA) where: Base-Base interactions energy: -167.055 where: short stacking energy: -97.610 Base-Backbone interact. energy: -0.627 local terms energy: -175.862302 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: -34.200 (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: 492 Temperature: 1.350000 Total energy: -359.722171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.722171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.522171 (E_RNA) where: Base-Base interactions energy: -173.181 where: short stacking energy: -102.236 Base-Backbone interact. energy: 4.674 local terms energy: -157.014439 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: -34.200 (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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -947.863236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.863236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.863236 (E_RNA) where: Base-Base interactions energy: -640.514 where: short stacking energy: -317.980 Base-Backbone interact. energy: -0.756 local terms energy: -306.592888 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -97.360 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: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -916.231784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.231784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.231784 (E_RNA) where: Base-Base interactions energy: -584.558 where: short stacking energy: -292.255 Base-Backbone interact. energy: -0.244 local terms energy: -295.429659 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -854.788108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.788108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.588108 (E_RNA) where: Base-Base interactions energy: -543.177 where: short stacking energy: -260.987 Base-Backbone interact. energy: -1.033 local terms energy: -276.378847 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -74.096 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -795.587872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.587872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.387872 (E_RNA) where: Base-Base interactions energy: -476.661 where: short stacking energy: -239.211 Base-Backbone interact. energy: 0.101 local terms energy: -284.827920 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -78.500 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -771.414117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.414117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.014117 (E_RNA) where: Base-Base interactions energy: -472.377 where: short stacking energy: -230.251 Base-Backbone interact. energy: -0.369 local terms energy: -266.268642 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -615.923180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.923180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.723180 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -186.555 Base-Backbone interact. energy: -0.631 local terms energy: -216.158026 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: -34.200 (S_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: 493 Temperature: 1.200000 Total energy: -457.104827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.104827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.104827 (E_RNA) where: Base-Base interactions energy: -226.111 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.422 local terms energy: -194.572095 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -430.830657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.830657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.630657 (E_RNA) where: Base-Base interactions energy: -215.717 where: short stacking energy: -128.964 Base-Backbone interact. energy: -0.547 local terms energy: -180.367400 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -449.373205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.373205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.773205 (E_RNA) where: Base-Base interactions energy: -226.478 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.347 local terms energy: -191.948424 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -379.431424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.431424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.431424 (E_RNA) where: Base-Base interactions energy: -166.812 where: short stacking energy: -93.009 Base-Backbone interact. energy: 1.415 local terms energy: -178.034515 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: -36.000 (S_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: 494 Temperature: 0.900000 Total energy: -948.248194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.248194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.248194 (E_RNA) where: Base-Base interactions energy: -633.072 where: short stacking energy: -305.125 Base-Backbone interact. energy: -0.221 local terms energy: -314.955167 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -94.965 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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -891.885510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.885510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.885510 (E_RNA) where: Base-Base interactions energy: -560.335 where: short stacking energy: -282.686 Base-Backbone interact. energy: -0.523 local terms energy: -295.027624 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -87.232 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -844.254580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.254580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.254580 (E_RNA) where: Base-Base interactions energy: -532.085 where: short stacking energy: -266.421 Base-Backbone interact. energy: -0.760 local terms energy: -275.409987 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -70.695 Dist. restrs. and SS energy: -36.000 (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: 494 Temperature: 1.050000 Total energy: -803.587197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.587197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.587197 (E_RNA) where: Base-Base interactions energy: -493.547 where: short stacking energy: -227.524 Base-Backbone interact. energy: -0.193 local terms energy: -273.846531 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: -36.000 (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: 494 Temperature: 1.100000 Total energy: -728.674180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.674180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.674180 (E_RNA) where: Base-Base interactions energy: -449.276 where: short stacking energy: -194.835 Base-Backbone interact. energy: -0.859 local terms energy: -242.539009 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -659.804596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.804596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.604596 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -187.929 Base-Backbone interact. energy: 0.058 local terms energy: -235.817508 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -426.454284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.454284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.454284 (E_RNA) where: Base-Base interactions energy: -201.501 where: short stacking energy: -119.264 Base-Backbone interact. energy: -1.140 local terms energy: -187.813451 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -416.475202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.475202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.075202 (E_RNA) where: Base-Base interactions energy: -177.751 where: short stacking energy: -115.370 Base-Backbone interact. energy: -0.459 local terms energy: -205.865803 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -458.489727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.489727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.489727 (E_RNA) where: Base-Base interactions energy: -248.790 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.661 local terms energy: -173.038539 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -378.432515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.432515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.432515 (E_RNA) where: Base-Base interactions energy: -171.685 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.314 local terms energy: -170.432890 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: -36.000 (S_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: 495 Temperature: 0.900000 Total energy: -957.900141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.900141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.900141 (E_RNA) where: Base-Base interactions energy: -642.655 where: short stacking energy: -312.149 Base-Backbone interact. energy: 0.107 local terms energy: -315.352096 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -93.535 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -898.686308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.686308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.686308 (E_RNA) where: Base-Base interactions energy: -565.419 where: short stacking energy: -271.194 Base-Backbone interact. energy: -0.815 local terms energy: -296.452595 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -86.883 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -845.004119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.004119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.004119 (E_RNA) where: Base-Base interactions energy: -534.302 where: short stacking energy: -258.302 Base-Backbone interact. energy: -0.103 local terms energy: -274.599280 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -75.935 Dist. restrs. and SS energy: -36.000 (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: 495 Temperature: 1.050000 Total energy: -790.226501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.226501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.226501 (E_RNA) where: Base-Base interactions energy: -489.854 where: short stacking energy: -230.192 Base-Backbone interact. energy: -0.730 local terms energy: -263.642699 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: -36.000 (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: 495 Temperature: 1.100000 Total energy: -783.782457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.782457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.782457 (E_RNA) where: Base-Base interactions energy: -491.970 where: short stacking energy: -222.867 Base-Backbone interact. energy: 4.379 local terms energy: -260.191567 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -662.955107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.955107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.555107 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -210.769 Base-Backbone interact. energy: -1.003 local terms energy: -234.839152 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -450.606859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.606859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.606859 (E_RNA) where: Base-Base interactions energy: -202.741 where: short stacking energy: -127.437 Base-Backbone interact. energy: -0.876 local terms energy: -210.989966 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -399.412784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.412784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.212784 (E_RNA) where: Base-Base interactions energy: -176.949 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.120 local terms energy: -188.144528 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -429.014606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.014606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.814606 (E_RNA) where: Base-Base interactions energy: -211.989 where: short stacking energy: -105.575 Base-Backbone interact. energy: -1.602 local terms energy: -181.222894 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: -34.200 (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: 495 Temperature: 1.350000 Total energy: -355.731052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.731052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.731052 (E_RNA) where: Base-Base interactions energy: -163.762 where: short stacking energy: -81.713 Base-Backbone interact. energy: -2.051 local terms energy: -153.917444 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -1.994 Dist. restrs. and SS energy: -36.000 (S_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: 496 Temperature: 0.900000 Total energy: -917.030601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.030601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.030601 (E_RNA) where: Base-Base interactions energy: -585.470 where: short stacking energy: -289.768 Base-Backbone interact. energy: -0.244 local terms energy: -295.316271 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -86.476 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -943.861678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.861678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.861678 (E_RNA) where: Base-Base interactions energy: -633.779 where: short stacking energy: -306.173 Base-Backbone interact. energy: -0.973 local terms energy: -309.109509 where: bonds (distance) C4'-P energy: -54.742 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -90.776 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: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -845.356610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.356610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.356610 (E_RNA) where: Base-Base interactions energy: -547.506 where: short stacking energy: -252.173 Base-Backbone interact. energy: -0.182 local terms energy: -261.668699 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: -36.000 (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: 496 Temperature: 1.050000 Total energy: -772.001583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.001583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.001583 (E_RNA) where: Base-Base interactions energy: -463.318 where: short stacking energy: -229.218 Base-Backbone interact. energy: 0.708 local terms energy: -273.391287 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -67.483 Dist. restrs. and SS energy: -36.000 (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: 496 Temperature: 1.100000 Total energy: -776.261245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.261245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.861245 (E_RNA) where: Base-Base interactions energy: -492.250 where: short stacking energy: -230.993 Base-Backbone interact. energy: -0.583 local terms energy: -251.027648 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -63.660 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -678.806202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.806202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.606202 (E_RNA) where: Base-Base interactions energy: -401.072 where: short stacking energy: -189.356 Base-Backbone interact. energy: -0.566 local terms energy: -242.968282 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -61.608 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -424.878003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.878003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.878003 (E_RNA) where: Base-Base interactions energy: -177.502 where: short stacking energy: -111.104 Base-Backbone interact. energy: -2.705 local terms energy: -208.671118 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -420.105803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.105803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.905803 (E_RNA) where: Base-Base interactions energy: -206.282 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.301 local terms energy: -179.322571 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -369.040854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.040854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.040854 (E_RNA) where: Base-Base interactions energy: -181.564 where: short stacking energy: -102.129 Base-Backbone interact. energy: 1.978 local terms energy: -153.455834 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -407.438926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.438926 (E_RNA) where: Base-Base interactions energy: -205.592 where: short stacking energy: -102.599 Base-Backbone interact. energy: 0.473 local terms energy: -166.319961 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: -36.000 (S_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: 497 Temperature: 0.900000 Total energy: -937.300816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.300816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.300816 (E_RNA) where: Base-Base interactions energy: -596.787 where: short stacking energy: -302.406 Base-Backbone interact. energy: -0.471 local terms energy: -304.042886 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -88.999 Dist. restrs. and SS energy: -36.000 (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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -939.223972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.223972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.223972 (E_RNA) where: Base-Base interactions energy: -625.621 where: short stacking energy: -303.025 Base-Backbone interact. energy: -1.003 local terms energy: -312.599969 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -95.317 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: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -865.381317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.381317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.381317 (E_RNA) where: Base-Base interactions energy: -534.087 where: short stacking energy: -260.516 Base-Backbone interact. energy: -0.208 local terms energy: -295.086437 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -788.993440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.993440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.993440 (E_RNA) where: Base-Base interactions energy: -489.154 where: short stacking energy: -234.682 Base-Backbone interact. energy: -0.542 local terms energy: -263.297249 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -67.272 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -737.489588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.489588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.489588 (E_RNA) where: Base-Base interactions energy: -450.427 where: short stacking energy: -213.803 Base-Backbone interact. energy: -0.944 local terms energy: -250.118397 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -701.006853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.006853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.006853 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -210.325 Base-Backbone interact. energy: -0.385 local terms energy: -245.111429 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -432.729557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.729557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.529557 (E_RNA) where: Base-Base interactions energy: -214.742 where: short stacking energy: -138.878 Base-Backbone interact. energy: -0.071 local terms energy: -183.716458 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -408.713056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.713056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.713056 (E_RNA) where: Base-Base interactions energy: -189.353 where: short stacking energy: -90.940 Base-Backbone interact. energy: -0.980 local terms energy: -182.379945 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -388.764819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.764819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.764819 (E_RNA) where: Base-Base interactions energy: -170.169 where: short stacking energy: -93.887 Base-Backbone interact. energy: -1.102 local terms energy: -181.493619 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -410.476612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.476612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.476612 (E_RNA) where: Base-Base interactions energy: -214.219 where: short stacking energy: -114.313 Base-Backbone interact. energy: -1.189 local terms energy: -159.069501 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -935.094918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.094918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.094918 (E_RNA) where: Base-Base interactions energy: -620.149 where: short stacking energy: -291.390 Base-Backbone interact. energy: -1.435 local terms energy: -313.511251 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -61.598 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -92.729 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: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -907.531817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.531817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.531817 (E_RNA) where: Base-Base interactions energy: -573.877 where: short stacking energy: -272.335 Base-Backbone interact. energy: -0.331 local terms energy: -297.323925 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -85.226 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -833.044442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.044442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.044442 (E_RNA) where: Base-Base interactions energy: -522.675 where: short stacking energy: -255.820 Base-Backbone interact. energy: -0.148 local terms energy: -274.221547 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -77.603 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -769.708450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.708450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.508450 (E_RNA) where: Base-Base interactions energy: -480.037 where: short stacking energy: -224.976 Base-Backbone interact. energy: -0.898 local terms energy: -254.574026 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -751.149648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.149648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.149648 (E_RNA) where: Base-Base interactions energy: -464.617 where: short stacking energy: -222.756 Base-Backbone interact. energy: -0.392 local terms energy: -250.140592 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -720.987926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.987926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.987926 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -219.185 Base-Backbone interact. energy: 2.384 local terms energy: -260.357400 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -440.228761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.228761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.228761 (E_RNA) where: Base-Base interactions energy: -224.442 where: short stacking energy: -120.342 Base-Backbone interact. energy: 2.327 local terms energy: -182.114209 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -410.042417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.042417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.042417 (E_RNA) where: Base-Base interactions energy: -202.627 where: short stacking energy: -127.195 Base-Backbone interact. energy: -0.273 local terms energy: -171.142743 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -445.026541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.026541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.826541 (E_RNA) where: Base-Base interactions energy: -241.067 where: short stacking energy: -114.255 Base-Backbone interact. energy: -1.702 local terms energy: -168.056989 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: -34.200 (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: 498 Temperature: 1.350000 Total energy: -370.136999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.136999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.136999 (E_RNA) where: Base-Base interactions energy: -174.137 where: short stacking energy: -79.375 Base-Backbone interact. energy: -1.387 local terms energy: -158.612891 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: -36.000 (S_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: 499 Temperature: 0.900000 Total energy: -937.226337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.226337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.226337 (E_RNA) where: Base-Base interactions energy: -642.512 where: short stacking energy: -315.368 Base-Backbone interact. energy: -0.402 local terms energy: -294.312256 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -94.367 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: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -920.724254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.724254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.724254 (E_RNA) where: Base-Base interactions energy: -584.505 where: short stacking energy: -280.090 Base-Backbone interact. energy: 0.130 local terms energy: -300.349164 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -87.190 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -831.654330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.654330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.654330 (E_RNA) where: Base-Base interactions energy: -521.657 where: short stacking energy: -260.183 Base-Backbone interact. energy: -0.605 local terms energy: -273.392604 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -77.101 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -823.582626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.582626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.182626 (E_RNA) where: Base-Base interactions energy: -528.191 where: short stacking energy: -244.206 Base-Backbone interact. energy: -1.078 local terms energy: -261.913750 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -76.615 Dist. restrs. and SS energy: -32.400 (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: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -779.468450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.468450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.268450 (E_RNA) where: Base-Base interactions energy: -483.247 where: short stacking energy: -245.164 Base-Backbone interact. energy: -0.234 local terms energy: -261.788084 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -73.483 Dist. restrs. and SS energy: -34.200 (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: 499 Temperature: 1.150000 Total energy: -697.998527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.998527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.998527 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -216.048 Base-Backbone interact. energy: 2.251 local terms energy: -245.255501 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -433.366458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.366458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.366458 (E_RNA) where: Base-Base interactions energy: -207.921 where: short stacking energy: -123.059 Base-Backbone interact. energy: 0.711 local terms energy: -190.156468 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -420.261031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.261031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.661031 (E_RNA) where: Base-Base interactions energy: -199.829 where: short stacking energy: -107.179 Base-Backbone interact. energy: -3.147 local terms energy: -186.685411 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -381.450998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.450998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.050998 (E_RNA) where: Base-Base interactions energy: -168.222 where: short stacking energy: -85.276 Base-Backbone interact. energy: 0.744 local terms energy: -181.573043 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: -32.400 (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: 499 Temperature: 1.350000 Total energy: -368.646597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.046597 (E_RNA) where: Base-Base interactions energy: -155.992 where: short stacking energy: -94.405 Base-Backbone interact. energy: -1.809 local terms energy: -180.245287 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -953.918673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.918673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.918673 (E_RNA) where: Base-Base interactions energy: -638.501 where: short stacking energy: -317.830 Base-Backbone interact. energy: -0.736 local terms energy: -314.681196 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -93.867 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -916.497573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.497573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.497573 (E_RNA) where: Base-Base interactions energy: -588.582 where: short stacking energy: -280.516 Base-Backbone interact. energy: -0.508 local terms energy: -291.407780 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -82.649 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -823.827279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.827279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.827279 (E_RNA) where: Base-Base interactions energy: -513.150 where: short stacking energy: -246.638 Base-Backbone interact. energy: -1.070 local terms energy: -273.607594 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -72.103 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -811.754884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.754884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.754884 (E_RNA) where: Base-Base interactions energy: -496.923 where: short stacking energy: -228.311 Base-Backbone interact. energy: -2.142 local terms energy: -276.690269 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -777.581352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.581352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.581352 (E_RNA) where: Base-Base interactions energy: -486.879 where: short stacking energy: -234.788 Base-Backbone interact. energy: -0.235 local terms energy: -254.468133 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -54.585 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -70.294 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -691.122483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.122483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.122483 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -206.705 Base-Backbone interact. energy: -1.157 local terms energy: -255.001527 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -469.684693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.684693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.484693 (E_RNA) where: Base-Base interactions energy: -251.483 where: short stacking energy: -152.071 Base-Backbone interact. energy: -1.102 local terms energy: -182.899188 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -431.405067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.405067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.405067 (E_RNA) where: Base-Base interactions energy: -199.033 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.477 local terms energy: -195.895073 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -368.097021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.097021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.897021 (E_RNA) where: Base-Base interactions energy: -161.551 where: short stacking energy: -79.887 Base-Backbone interact. energy: 0.255 local terms energy: -172.600437 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: -34.200 (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: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -381.880129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.880129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.880129 (E_RNA) where: Base-Base interactions energy: -182.600 where: short stacking energy: -101.116 Base-Backbone interact. energy: 1.973 local terms energy: -165.252993 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: -36.000 (S_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: 501 Temperature: 0.900000 Total energy: -957.969245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.969245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.969245 (E_RNA) where: Base-Base interactions energy: -634.768 where: short stacking energy: -300.653 Base-Backbone interact. energy: -1.468 local terms energy: -321.733392 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -70.750 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -91.383 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: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -914.271679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.271679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.271679 (E_RNA) where: Base-Base interactions energy: -588.348 where: short stacking energy: -275.969 Base-Backbone interact. energy: 0.254 local terms energy: -290.177714 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -88.068 Dist. restrs. and SS energy: -36.000 (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: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -849.263731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.263731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.863731 (E_RNA) where: Base-Base interactions energy: -548.198 where: short stacking energy: -267.646 Base-Backbone interact. energy: -0.744 local terms energy: -267.922033 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -81.486 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -818.499703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.499703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.499703 (E_RNA) where: Base-Base interactions energy: -514.116 where: short stacking energy: -257.698 Base-Backbone interact. energy: -0.263 local terms energy: -268.119941 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -76.867 Dist. restrs. and SS energy: -36.000 (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: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -770.049987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.049987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.049987 (E_RNA) where: Base-Base interactions energy: -467.002 where: short stacking energy: -238.424 Base-Backbone interact. energy: -1.523 local terms energy: -265.525272 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: -36.000 (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: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -680.245142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.245142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.245142 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -203.209 Base-Backbone interact. energy: -2.459 local terms energy: -215.111494 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -507.247519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.247519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.247519 (E_RNA) where: Base-Base interactions energy: -260.040 where: short stacking energy: -125.075 Base-Backbone interact. energy: -1.740 local terms energy: -209.467388 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -412.205213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.205213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.205213 (E_RNA) where: Base-Base interactions energy: -197.075 where: short stacking energy: -98.888 Base-Backbone interact. energy: -1.293 local terms energy: -177.836320 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -469.031565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.031565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.031565 (E_RNA) where: Base-Base interactions energy: -239.388 where: short stacking energy: -115.517 Base-Backbone interact. energy: -0.590 local terms energy: -193.052845 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -365.749130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.749130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.749130 (E_RNA) where: Base-Base interactions energy: -174.510 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.910 local terms energy: -154.328361 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 46464234 moves confirmed later: 51099077 all moves confirmed: 97563311 percent of confirmed moves: 12.195414 current total energy: -886.512235 recalc. total energy: -886.512235 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 44295621 moves confirmed later: 47720637 all moves confirmed: 92016258 percent of confirmed moves: 11.502032 current total energy: -846.015302 recalc. total energy: -846.015302 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 45165193 moves confirmed later: 49128174 all moves confirmed: 94293367 percent of confirmed moves: 11.786671 current total energy: -750.652011 recalc. total energy: -750.652011 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 56226726 moves confirmed later: 63892955 all moves confirmed: 120119681 percent of confirmed moves: 15.014960 current total energy: -710.142984 recalc. total energy: -710.142984 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 54502410 moves confirmed later: 61678496 all moves confirmed: 116180906 percent of confirmed moves: 14.522613 current total energy: -657.205062 recalc. total energy: -657.205062 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 67706023 moves confirmed later: 79244625 all moves confirmed: 146950648 percent of confirmed moves: 18.368831 current total energy: -617.390874 recalc. total energy: -617.390874 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 90976297 moves confirmed later: 110449456 all moves confirmed: 201425753 percent of confirmed moves: 25.178219 current total energy: -320.682326 recalc. total energy: -320.682326 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 87506056 moves confirmed later: 105769312 all moves confirmed: 193275368 percent of confirmed moves: 24.159421 current total energy: -390.778425 recalc. total energy: -390.778425 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 54141865 moves confirmed later: 60993139 all moves confirmed: 115135004 percent of confirmed moves: 14.391875 current total energy: -376.855047 recalc. total energy: -376.855047 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 85802970 moves confirmed later: 103609710 all moves confirmed: 189412680 percent of confirmed moves: 23.676585 current total energy: -237.181874 recalc. total energy: -237.181874 Time of doing 8000000 iterations: 12231.810 seconds