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/9c2k-03c79c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-03c79c77/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..((.(((((((...))))))).........))((((((((.....))))))))..))))))))_ chain: 1: _........(......................)........................................_ nucl1: 19, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 43, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 7, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 6, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 5, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 4, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 3, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 2, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 1, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 0, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-03c79c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-03c79c77/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..((.(((((((...))))))).........))((((((((.....))))))))..))))))))_ chain: 1: _........(......................)........................................_ nucl1: 19, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 43, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 7, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 6, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 5, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 4, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 3, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 2, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 1, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 0, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-03c79c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-03c79c77/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..((.(((((((...))))))).........))((((((((.....))))))))..))))))))_ chain: 1: _........(......................)........................................_ nucl1: 19, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 43, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 7, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 6, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 5, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 4, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 3, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 2, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 1, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 0, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-03c79c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-03c79c77/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..((.(((((((...))))))).........))((((((((.....))))))))..))))))))_ chain: 1: _........(......................)........................................_ nucl1: 19, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 43, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 7, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 6, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 5, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 4, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 3, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 2, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 1, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 0, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-03c79c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-03c79c77/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..((.(((((((...))))))).........))((((((((.....))))))))..))))))))_ chain: 1: _........(......................)........................................_ nucl1: 19, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 43, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 7, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 6, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 5, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 4, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 3, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 2, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 1, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 0, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-03c79c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-03c79c77/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..((.(((((((...))))))).........))((((((((.....))))))))..))))))))_ chain: 1: _........(......................)........................................_ nucl1: 19, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 43, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 7, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 6, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 5, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 4, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 3, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 2, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 1, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 0, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-03c79c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-03c79c77/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..((.(((((((...))))))).........))((((((((.....))))))))..))))))))_ chain: 1: _........(......................)........................................_ nucl1: 19, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 43, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 7, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 6, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 5, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 4, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 3, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 2, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 1, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 0, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-03c79c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-03c79c77/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..((.(((((((...))))))).........))((((((((.....))))))))..))))))))_ chain: 1: _........(......................)........................................_ nucl1: 19, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 43, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 7, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 6, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 5, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 4, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 3, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 2, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 1, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 0, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-03c79c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-03c79c77/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..((.(((((((...))))))).........))((((((((.....))))))))..))))))))_ chain: 1: _........(......................)........................................_ nucl1: 19, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 43, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 7, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 6, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 5, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 4, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 3, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 2, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 1, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 0, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/9c2k-03c79c77/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c2k-03c79c77/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..((.(((((((...))))))).........))((((((((.....))))))))..))))))))_ chain: 1: _........(......................)........................................_ nucl1: 19, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 10, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 43, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 42, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 7, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 6, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 5, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 4, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 3, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 2, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 1, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 0, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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: 846.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 846.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1132.227 (S_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: 846.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 846.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1132.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 846.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 846.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1132.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 846.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 846.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1132.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 846.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 846.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1132.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 846.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 846.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1132.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 846.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 846.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1132.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 846.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 846.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1132.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 846.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 846.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1132.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 846.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 846.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1132.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -630.465352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.465352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.061522 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -188.626 Base-Backbone interact. energy: -1.966 local terms energy: -211.275671 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 14.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -641.342480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.342480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.879592 (E_RNA) where: Base-Base interactions energy: -452.365 where: short stacking energy: -192.258 Base-Backbone interact. energy: -0.778 local terms energy: -207.736803 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 19.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -557.322266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.322266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.504646 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -152.786 Base-Backbone interact. energy: -1.419 local terms energy: -185.561268 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 18.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -495.325770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.325770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.242669 (E_RNA) where: Base-Base interactions energy: -353.041 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.446 local terms energy: -165.755197 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 23.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -577.207367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.207367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000912 (E_RNA) where: Base-Base interactions energy: -414.347 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.262 local terms energy: -166.391367 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -377.476471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.476471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.938693 (E_RNA) where: Base-Base interactions energy: -237.076 where: short stacking energy: -105.421 Base-Backbone interact. energy: -1.685 local terms energy: -168.178451 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 29.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -520.613604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.613604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.367446 (E_RNA) where: Base-Base interactions energy: -380.414 where: short stacking energy: -137.751 Base-Backbone interact. energy: -0.277 local terms energy: -157.676335 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 17.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -519.282926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.282926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.865157 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -148.577 Base-Backbone interact. energy: 0.356 local terms energy: -176.895590 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 27.582 (S_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: -527.965204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.965204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.584250 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -150.399 Base-Backbone interact. energy: -2.130 local terms energy: -174.106819 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 24.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -422.773879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.773879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.094482 (E_RNA) where: Base-Base interactions energy: -323.000 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.248 local terms energy: -118.845839 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 19.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -699.856380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.856380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.417411 (E_RNA) where: Base-Base interactions energy: -497.129 where: short stacking energy: -222.116 Base-Backbone interact. energy: -0.760 local terms energy: -222.529016 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 20.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -704.937384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.937384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.769834 (E_RNA) where: Base-Base interactions energy: -498.632 where: short stacking energy: -207.824 Base-Backbone interact. energy: 0.009 local terms energy: -216.146102 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 9.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -664.266324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.266324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.268092 (E_RNA) where: Base-Base interactions energy: -481.890 where: short stacking energy: -194.750 Base-Backbone interact. energy: -2.870 local terms energy: -191.507437 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -657.697795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.697795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.326646 (E_RNA) where: Base-Base interactions energy: -477.986 where: short stacking energy: -177.967 Base-Backbone interact. energy: 1.044 local terms energy: -190.384729 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -544.034554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.873450 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -153.746 Base-Backbone interact. energy: 1.167 local terms energy: -179.826682 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 15.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -608.909319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.909319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.065185 (E_RNA) where: Base-Base interactions energy: -450.870 where: short stacking energy: -182.611 Base-Backbone interact. energy: -0.812 local terms energy: -181.383414 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 24.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -439.654031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.654031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.285430 (E_RNA) where: Base-Base interactions energy: -307.712 where: short stacking energy: -115.017 Base-Backbone interact. energy: 0.585 local terms energy: -161.158567 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 28.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -565.827565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830605 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -165.551 Base-Backbone interact. energy: -1.285 local terms energy: -170.859938 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -564.146025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.146025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.070551 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -161.040 Base-Backbone interact. energy: 0.842 local terms energy: -185.782704 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 11.925 (S_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: -507.809385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.809385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613868 (E_RNA) where: Base-Base interactions energy: -364.510 where: short stacking energy: -128.748 Base-Backbone interact. energy: 1.911 local terms energy: -149.014907 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -743.141298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.141298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.049221 (E_RNA) where: Base-Base interactions energy: -530.859 where: short stacking energy: -211.727 Base-Backbone interact. energy: -1.524 local terms energy: -218.665679 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -696.197217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.197217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.355808 (E_RNA) where: Base-Base interactions energy: -502.587 where: short stacking energy: -215.113 Base-Backbone interact. energy: 0.774 local terms energy: -218.543050 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 24.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -720.670583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.670583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.540453 (E_RNA) where: Base-Base interactions energy: -504.763 where: short stacking energy: -198.548 Base-Backbone interact. energy: -0.473 local terms energy: -224.304478 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -646.569742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.569742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.705776 (E_RNA) where: Base-Base interactions energy: -473.613 where: short stacking energy: -182.612 Base-Backbone interact. energy: -2.855 local terms energy: -184.237514 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 14.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -646.236828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.236828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.223515 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.535 local terms energy: -209.989234 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -683.378333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.378333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.344517 (E_RNA) where: Base-Base interactions energy: -486.364 where: short stacking energy: -189.655 Base-Backbone interact. energy: -0.015 local terms energy: -203.965692 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -579.091994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.091994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405021 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -160.550 Base-Backbone interact. energy: 1.012 local terms energy: -169.587351 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 13.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -578.878797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.878797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636638 (E_RNA) where: Base-Base interactions energy: -413.665 where: short stacking energy: -144.586 Base-Backbone interact. energy: -1.152 local terms energy: -176.820179 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -629.069745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.069745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.990401 (E_RNA) where: Base-Base interactions energy: -481.750 where: short stacking energy: -198.937 Base-Backbone interact. energy: -1.650 local terms energy: -160.590329 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: 14.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -532.880112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.880112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.131826 (E_RNA) where: Base-Base interactions energy: -373.638 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.280 local terms energy: -174.213773 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 15.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -776.906534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.906534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.791097 (E_RNA) where: Base-Base interactions energy: -560.309 where: short stacking energy: -227.264 Base-Backbone interact. energy: -0.854 local terms energy: -222.628334 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -750.788904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.788904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.336136 (E_RNA) where: Base-Base interactions energy: -528.447 where: short stacking energy: -218.130 Base-Backbone interact. energy: -0.415 local terms energy: -232.474031 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -715.579561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.579561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.477445 (E_RNA) where: Base-Base interactions energy: -512.141 where: short stacking energy: -209.470 Base-Backbone interact. energy: -1.359 local terms energy: -207.978092 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -712.064917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.064917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.128860 (E_RNA) where: Base-Base interactions energy: -501.119 where: short stacking energy: -195.070 Base-Backbone interact. energy: -0.794 local terms energy: -220.215941 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -702.024829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.024829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.213365 (E_RNA) where: Base-Base interactions energy: -496.383 where: short stacking energy: -200.368 Base-Backbone interact. energy: -1.592 local terms energy: -212.238735 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -719.403007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.403007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.036473 (E_RNA) where: Base-Base interactions energy: -497.727 where: short stacking energy: -204.119 Base-Backbone interact. energy: 0.356 local terms energy: -224.665067 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -629.276747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.276747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.018856 (E_RNA) where: Base-Base interactions energy: -452.829 where: short stacking energy: -179.444 Base-Backbone interact. energy: -1.080 local terms energy: -192.109581 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 16.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -706.618851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.618851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.029154 (E_RNA) where: Base-Base interactions energy: -525.486 where: short stacking energy: -219.270 Base-Backbone interact. energy: -1.309 local terms energy: -190.234067 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -622.121076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.121076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.309976 (E_RNA) where: Base-Base interactions energy: -448.652 where: short stacking energy: -178.079 Base-Backbone interact. energy: -1.387 local terms energy: -187.270222 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 15.189 (S_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: -589.638572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.076859 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.453 local terms energy: -165.417554 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -773.600423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.600423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.931907 (E_RNA) where: Base-Base interactions energy: -561.362 where: short stacking energy: -213.560 Base-Backbone interact. energy: -0.726 local terms energy: -215.843881 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -751.329052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.329052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.827025 (E_RNA) where: Base-Base interactions energy: -537.464 where: short stacking energy: -221.516 Base-Backbone interact. energy: -1.947 local terms energy: -223.416095 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -742.115183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.115183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.518719 (E_RNA) where: Base-Base interactions energy: -534.185 where: short stacking energy: -206.093 Base-Backbone interact. energy: -2.690 local terms energy: -219.643966 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 14.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -754.326679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.326679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.957618 (E_RNA) where: Base-Base interactions energy: -539.559 where: short stacking energy: -216.511 Base-Backbone interact. energy: -2.388 local terms energy: -221.010566 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -60.095 Dist. restrs. and SS energy: 8.631 (S_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: -717.402594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.402594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.901807 (E_RNA) where: Base-Base interactions energy: -500.946 where: short stacking energy: -199.789 Base-Backbone interact. energy: 0.584 local terms energy: -227.540037 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -731.668615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.668615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.517515 (E_RNA) where: Base-Base interactions energy: -515.745 where: short stacking energy: -211.669 Base-Backbone interact. energy: -1.795 local terms energy: -218.977527 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -702.517338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.517338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.680496 (E_RNA) where: Base-Base interactions energy: -520.137 where: short stacking energy: -207.563 Base-Backbone interact. energy: -1.073 local terms energy: -191.470598 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -634.045638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.045638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.569382 (E_RNA) where: Base-Base interactions energy: -459.809 where: short stacking energy: -158.735 Base-Backbone interact. energy: 0.945 local terms energy: -183.705703 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -616.411016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.411016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.411413 (E_RNA) where: Base-Base interactions energy: -445.714 where: short stacking energy: -166.194 Base-Backbone interact. energy: -1.428 local terms energy: -180.269706 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 11.000 (S_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: 6 Temperature: 1.350000 Total energy: -604.914055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.370237 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.359 local terms energy: -194.678581 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -793.294452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.294452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.818485 (E_RNA) where: Base-Base interactions energy: -558.858 where: short stacking energy: -222.076 Base-Backbone interact. energy: -0.684 local terms energy: -238.277079 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -772.579705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.579705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.596234 (E_RNA) where: Base-Base interactions energy: -556.517 where: short stacking energy: -222.319 Base-Backbone interact. energy: -0.736 local terms energy: -223.343120 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -57.126 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -734.808487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.808487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.222878 (E_RNA) where: Base-Base interactions energy: -527.054 where: short stacking energy: -217.043 Base-Backbone interact. energy: 0.826 local terms energy: -211.995367 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -761.657700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.657700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.553825 (E_RNA) where: Base-Base interactions energy: -552.764 where: short stacking energy: -217.275 Base-Backbone interact. energy: 0.841 local terms energy: -212.630800 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -715.805737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.805737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.437379 (E_RNA) where: Base-Base interactions energy: -506.013 where: short stacking energy: -202.730 Base-Backbone interact. energy: -0.390 local terms energy: -211.034219 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -710.755229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.755229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.857970 (E_RNA) where: Base-Base interactions energy: -515.354 where: short stacking energy: -204.875 Base-Backbone interact. energy: -1.314 local terms energy: -211.189779 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 17.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -718.906091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.906091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.606207 (E_RNA) where: Base-Base interactions energy: -522.799 where: short stacking energy: -213.492 Base-Backbone interact. energy: -0.121 local terms energy: -204.686142 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -645.029860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.029860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.055258 (E_RNA) where: Base-Base interactions energy: -478.261 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.500 local terms energy: -176.293947 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -621.735973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.735973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.889563 (E_RNA) where: Base-Base interactions energy: -456.688 where: short stacking energy: -169.977 Base-Backbone interact. energy: 1.732 local terms energy: -177.933770 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -637.911413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.911413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.189124 (E_RNA) where: Base-Base interactions energy: -453.747 where: short stacking energy: -191.846 Base-Backbone interact. energy: -3.179 local terms energy: -186.262862 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -796.460435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.460435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.899360 (E_RNA) where: Base-Base interactions energy: -594.242 where: short stacking energy: -226.637 Base-Backbone interact. energy: -1.029 local terms energy: -209.627671 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 8.439 (S_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: 8 Temperature: 0.950000 Total energy: -787.689674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.689674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.614635 (E_RNA) where: Base-Base interactions energy: -569.991 where: short stacking energy: -215.805 Base-Backbone interact. energy: -0.562 local terms energy: -222.062032 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -815.902852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.902852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.775887 (E_RNA) where: Base-Base interactions energy: -563.547 where: short stacking energy: -227.407 Base-Backbone interact. energy: 1.398 local terms energy: -256.626558 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -729.992547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.992547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.686613 (E_RNA) where: Base-Base interactions energy: -512.207 where: short stacking energy: -207.662 Base-Backbone interact. energy: -0.352 local terms energy: -220.127127 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -56.587 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -758.356411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.356411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.764131 (E_RNA) where: Base-Base interactions energy: -538.418 where: short stacking energy: -230.947 Base-Backbone interact. energy: 0.261 local terms energy: -234.607350 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: 14.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -695.525394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.525394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.670223 (E_RNA) where: Base-Base interactions energy: -483.362 where: short stacking energy: -204.075 Base-Backbone interact. energy: -0.656 local terms energy: -216.651910 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -659.506517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.506517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.018502 (E_RNA) where: Base-Base interactions energy: -460.812 where: short stacking energy: -179.848 Base-Backbone interact. energy: -2.028 local terms energy: -203.178814 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -717.203734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.203734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.846308 (E_RNA) where: Base-Base interactions energy: -523.890 where: short stacking energy: -208.139 Base-Backbone interact. energy: -1.583 local terms energy: -199.373093 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 7.643 (S_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: 8 Temperature: 1.300000 Total energy: -639.571724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.571724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.709450 (E_RNA) where: Base-Base interactions energy: -457.242 where: short stacking energy: -180.040 Base-Backbone interact. energy: -1.734 local terms energy: -186.734218 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -632.670281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.670281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.049160 (E_RNA) where: Base-Base interactions energy: -472.475 where: short stacking energy: -175.334 Base-Backbone interact. energy: 3.811 local terms energy: -172.385289 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -795.760969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.760969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.266093 (E_RNA) where: Base-Base interactions energy: -581.110 where: short stacking energy: -231.881 Base-Backbone interact. energy: -3.904 local terms energy: -216.252206 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -808.387702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.387702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.943415 (E_RNA) where: Base-Base interactions energy: -576.108 where: short stacking energy: -227.792 Base-Backbone interact. energy: -0.211 local terms energy: -234.625213 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -755.845904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.845904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.034909 (E_RNA) where: Base-Base interactions energy: -549.907 where: short stacking energy: -215.301 Base-Backbone interact. energy: -1.133 local terms energy: -208.995096 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -775.410440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.410440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.279441 (E_RNA) where: Base-Base interactions energy: -548.407 where: short stacking energy: -241.853 Base-Backbone interact. energy: -0.653 local terms energy: -242.219927 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -65.586 Dist. restrs. and SS energy: 15.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -726.632792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.632792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.406106 (E_RNA) where: Base-Base interactions energy: -512.336 where: short stacking energy: -194.993 Base-Backbone interact. energy: -0.975 local terms energy: -215.094359 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -733.600699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.600699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.798849 (E_RNA) where: Base-Base interactions energy: -520.946 where: short stacking energy: -203.330 Base-Backbone interact. energy: -1.028 local terms energy: -221.824316 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -666.469416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.469416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.322523 (E_RNA) where: Base-Base interactions energy: -468.738 where: short stacking energy: -169.482 Base-Backbone interact. energy: -1.011 local terms energy: -203.573603 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -680.979133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.979133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.183761 (E_RNA) where: Base-Base interactions energy: -480.121 where: short stacking energy: -197.188 Base-Backbone interact. energy: 0.412 local terms energy: -206.474273 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -715.382440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.382440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.151946 (E_RNA) where: Base-Base interactions energy: -523.546 where: short stacking energy: -209.429 Base-Backbone interact. energy: -0.162 local terms energy: -201.443984 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -62.189 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -602.258637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.030035 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.577 local terms energy: -177.743977 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -790.903287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.903287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.064289 (E_RNA) where: Base-Base interactions energy: -571.862 where: short stacking energy: -224.267 Base-Backbone interact. energy: -1.318 local terms energy: -224.884356 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -805.712727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.712727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.711633 (E_RNA) where: Base-Base interactions energy: -564.611 where: short stacking energy: -239.228 Base-Backbone interact. energy: -2.483 local terms energy: -240.617402 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -783.455448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.455448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.903496 (E_RNA) where: Base-Base interactions energy: -563.392 where: short stacking energy: -243.073 Base-Backbone interact. energy: 2.426 local terms energy: -232.937377 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 10.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -755.954487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.954487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.386106 (E_RNA) where: Base-Base interactions energy: -536.917 where: short stacking energy: -212.844 Base-Backbone interact. energy: -0.674 local terms energy: -222.794575 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -746.792401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.792401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.626011 (E_RNA) where: Base-Base interactions energy: -523.239 where: short stacking energy: -211.309 Base-Backbone interact. energy: -1.457 local terms energy: -229.930452 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -730.382485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.382485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.335358 (E_RNA) where: Base-Base interactions energy: -511.900 where: short stacking energy: -191.748 Base-Backbone interact. energy: -0.733 local terms energy: -219.702243 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -683.380785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.380785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.202564 (E_RNA) where: Base-Base interactions energy: -495.619 where: short stacking energy: -188.162 Base-Backbone interact. energy: 0.776 local terms energy: -191.359980 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -666.356893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.356893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.243048 (E_RNA) where: Base-Base interactions energy: -472.061 where: short stacking energy: -187.584 Base-Backbone interact. energy: -0.105 local terms energy: -200.076558 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -707.939174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.939174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.328189 (E_RNA) where: Base-Base interactions energy: -501.891 where: short stacking energy: -213.668 Base-Backbone interact. energy: -0.533 local terms energy: -214.904059 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -611.353527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.353527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.774149 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -178.867 Base-Backbone interact. energy: 2.926 local terms energy: -189.556769 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -793.874117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.874117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.697949 (E_RNA) where: Base-Base interactions energy: -568.596 where: short stacking energy: -220.376 Base-Backbone interact. energy: -2.961 local terms energy: -229.141204 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -792.455954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.455954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.808124 (E_RNA) where: Base-Base interactions energy: -578.605 where: short stacking energy: -229.086 Base-Backbone interact. energy: -1.123 local terms energy: -218.079916 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -799.267135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.267135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.086576 (E_RNA) where: Base-Base interactions energy: -557.370 where: short stacking energy: -221.949 Base-Backbone interact. energy: -0.886 local terms energy: -243.829935 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -758.979837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.979837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.570148 (E_RNA) where: Base-Base interactions energy: -540.108 where: short stacking energy: -226.714 Base-Backbone interact. energy: -0.219 local terms energy: -226.242736 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -728.063451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.063451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.001206 (E_RNA) where: Base-Base interactions energy: -524.648 where: short stacking energy: -203.000 Base-Backbone interact. energy: -0.368 local terms energy: -207.985187 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -717.117467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.117467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.185749 (E_RNA) where: Base-Base interactions energy: -503.237 where: short stacking energy: -202.398 Base-Backbone interact. energy: 1.336 local terms energy: -218.284875 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -734.122395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.122395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.189666 (E_RNA) where: Base-Base interactions energy: -534.774 where: short stacking energy: -214.985 Base-Backbone interact. energy: 0.306 local terms energy: -211.721525 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -711.646596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.646596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.561896 (E_RNA) where: Base-Base interactions energy: -501.768 where: short stacking energy: -195.433 Base-Backbone interact. energy: -1.146 local terms energy: -216.647967 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -59.191 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -663.208968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.208968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.042483 (E_RNA) where: Base-Base interactions energy: -479.722 where: short stacking energy: -185.823 Base-Backbone interact. energy: -0.399 local terms energy: -200.921200 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 17.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -658.502012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.502012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.257878 (E_RNA) where: Base-Base interactions energy: -455.851 where: short stacking energy: -178.748 Base-Backbone interact. energy: -0.517 local terms energy: -206.890053 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -834.284137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.284137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.741310 (E_RNA) where: Base-Base interactions energy: -586.665 where: short stacking energy: -236.968 Base-Backbone interact. energy: -1.694 local terms energy: -251.382108 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -69.476 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -782.948446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.948446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.999659 (E_RNA) where: Base-Base interactions energy: -562.374 where: short stacking energy: -223.906 Base-Backbone interact. energy: -2.833 local terms energy: -224.792696 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -806.884133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.884133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.882109 (E_RNA) where: Base-Base interactions energy: -572.961 where: short stacking energy: -232.869 Base-Backbone interact. energy: -1.276 local terms energy: -235.645409 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -65.722 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -782.998957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.998957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.367882 (E_RNA) where: Base-Base interactions energy: -565.581 where: short stacking energy: -224.805 Base-Backbone interact. energy: 2.003 local terms energy: -225.790346 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -745.147741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.147741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.992348 (E_RNA) where: Base-Base interactions energy: -527.884 where: short stacking energy: -217.467 Base-Backbone interact. energy: -1.216 local terms energy: -219.892763 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -702.575824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.575824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.335129 (E_RNA) where: Base-Base interactions energy: -485.770 where: short stacking energy: -196.332 Base-Backbone interact. energy: -0.859 local terms energy: -222.705564 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -58.244 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -712.968951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.968951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.986931 (E_RNA) where: Base-Base interactions energy: -501.725 where: short stacking energy: -207.260 Base-Backbone interact. energy: -1.452 local terms energy: -213.810421 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -689.880697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.880697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.350487 (E_RNA) where: Base-Base interactions energy: -507.332 where: short stacking energy: -196.163 Base-Backbone interact. energy: -2.015 local terms energy: -182.003218 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -656.428295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.428295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.834072 (E_RNA) where: Base-Base interactions energy: -465.540 where: short stacking energy: -175.761 Base-Backbone interact. energy: -0.606 local terms energy: -195.688319 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -649.283687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.283687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.354683 (E_RNA) where: Base-Base interactions energy: -460.836 where: short stacking energy: -168.360 Base-Backbone interact. energy: -1.107 local terms energy: -192.411502 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -814.047203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.047203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.910034 (E_RNA) where: Base-Base interactions energy: -575.056 where: short stacking energy: -231.268 Base-Backbone interact. energy: -0.570 local terms energy: -248.283553 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -64.152 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -784.339570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.339570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.131592 (E_RNA) where: Base-Base interactions energy: -555.580 where: short stacking energy: -218.162 Base-Backbone interact. energy: -0.731 local terms energy: -234.821204 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -790.941458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.941458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.430056 (E_RNA) where: Base-Base interactions energy: -573.805 where: short stacking energy: -220.556 Base-Backbone interact. energy: 1.367 local terms energy: -219.991936 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -57.427 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -739.019135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.019135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.386735 (E_RNA) where: Base-Base interactions energy: -536.162 where: short stacking energy: -204.520 Base-Backbone interact. energy: -0.915 local terms energy: -205.309659 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -769.214291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.214291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.129698 (E_RNA) where: Base-Base interactions energy: -574.948 where: short stacking energy: -221.676 Base-Backbone interact. energy: -1.767 local terms energy: -199.415086 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -741.170665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.170665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.356605 (E_RNA) where: Base-Base interactions energy: -523.987 where: short stacking energy: -197.021 Base-Backbone interact. energy: -2.568 local terms energy: -216.801361 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -712.045189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.045189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.043678 (E_RNA) where: Base-Base interactions energy: -512.437 where: short stacking energy: -220.840 Base-Backbone interact. energy: -0.241 local terms energy: -204.365427 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -679.204526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.204526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.360301 (E_RNA) where: Base-Base interactions energy: -478.662 where: short stacking energy: -198.170 Base-Backbone interact. energy: -1.020 local terms energy: -204.677927 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -682.629895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.629895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.631404 (E_RNA) where: Base-Base interactions energy: -481.066 where: short stacking energy: -193.168 Base-Backbone interact. energy: -0.417 local terms energy: -210.148633 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -636.708571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.708571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.349717 (E_RNA) where: Base-Base interactions energy: -469.921 where: short stacking energy: -161.097 Base-Backbone interact. energy: 2.024 local terms energy: -171.452817 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -827.398292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.398292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.423855 (E_RNA) where: Base-Base interactions energy: -587.855 where: short stacking energy: -251.953 Base-Backbone interact. energy: -1.857 local terms energy: -241.711856 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -769.526949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.526949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.216058 (E_RNA) where: Base-Base interactions energy: -554.679 where: short stacking energy: -221.447 Base-Backbone interact. energy: -1.416 local terms energy: -219.120571 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -783.462526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.462526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.648074 (E_RNA) where: Base-Base interactions energy: -547.263 where: short stacking energy: -221.711 Base-Backbone interact. energy: -1.451 local terms energy: -236.934302 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -743.066314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.066314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.236371 (E_RNA) where: Base-Base interactions energy: -522.171 where: short stacking energy: -212.121 Base-Backbone interact. energy: -1.231 local terms energy: -222.834709 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -756.528753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.528753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.799243 (E_RNA) where: Base-Base interactions energy: -537.020 where: short stacking energy: -211.266 Base-Backbone interact. energy: -1.102 local terms energy: -226.677471 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -717.585441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.585441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.407627 (E_RNA) where: Base-Base interactions energy: -509.080 where: short stacking energy: -186.994 Base-Backbone interact. energy: -0.904 local terms energy: -211.423913 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -710.565585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.565585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.995902 (E_RNA) where: Base-Base interactions energy: -494.022 where: short stacking energy: -188.067 Base-Backbone interact. energy: -1.359 local terms energy: -217.614960 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -674.963227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.963227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.704775 (E_RNA) where: Base-Base interactions energy: -486.297 where: short stacking energy: -202.523 Base-Backbone interact. energy: -1.216 local terms energy: -196.191463 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -683.077750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.077750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.155744 (E_RNA) where: Base-Base interactions energy: -476.482 where: short stacking energy: -193.390 Base-Backbone interact. energy: -0.258 local terms energy: -207.415153 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -691.371429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.371429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.323960 (E_RNA) where: Base-Base interactions energy: -494.156 where: short stacking energy: -182.662 Base-Backbone interact. energy: -1.317 local terms energy: -203.850801 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -827.415800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.415800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.478770 (E_RNA) where: Base-Base interactions energy: -593.770 where: short stacking energy: -243.815 Base-Backbone interact. energy: 0.172 local terms energy: -237.881057 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -806.418500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.418500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.656680 (E_RNA) where: Base-Base interactions energy: -578.932 where: short stacking energy: -233.393 Base-Backbone interact. energy: -1.003 local terms energy: -230.720963 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -60.164 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -758.324551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.324551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.224053 (E_RNA) where: Base-Base interactions energy: -539.847 where: short stacking energy: -216.552 Base-Backbone interact. energy: -1.115 local terms energy: -228.261561 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -790.811410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.811410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.585824 (E_RNA) where: Base-Base interactions energy: -562.857 where: short stacking energy: -244.253 Base-Backbone interact. energy: -1.047 local terms energy: -239.681661 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: 12.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -721.570711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.570711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.656105 (E_RNA) where: Base-Base interactions energy: -510.393 where: short stacking energy: -210.159 Base-Backbone interact. energy: 0.597 local terms energy: -214.859973 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -734.323898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.323898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.570137 (E_RNA) where: Base-Base interactions energy: -520.272 where: short stacking energy: -205.266 Base-Backbone interact. energy: -1.760 local terms energy: -219.537476 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -703.041006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.041006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.596060 (E_RNA) where: Base-Base interactions energy: -499.344 where: short stacking energy: -204.270 Base-Backbone interact. energy: -0.350 local terms energy: -206.902557 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -698.168143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.168143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.000087 (E_RNA) where: Base-Base interactions energy: -505.034 where: short stacking energy: -196.545 Base-Backbone interact. energy: -1.141 local terms energy: -192.825391 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -666.813682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.813682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.140199 (E_RNA) where: Base-Base interactions energy: -465.248 where: short stacking energy: -198.177 Base-Backbone interact. energy: 0.594 local terms energy: -213.485676 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 11.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -646.751380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.751380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.310459 (E_RNA) where: Base-Base interactions energy: -459.335 where: short stacking energy: -161.099 Base-Backbone interact. energy: 0.681 local terms energy: -192.656977 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -818.192907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.192907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.421083 (E_RNA) where: Base-Base interactions energy: -588.619 where: short stacking energy: -239.076 Base-Backbone interact. energy: -1.630 local terms energy: -235.171537 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -814.704108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.704108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.229494 (E_RNA) where: Base-Base interactions energy: -577.458 where: short stacking energy: -230.406 Base-Backbone interact. energy: -0.827 local terms energy: -239.944124 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -69.326 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -811.028007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.028007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.546364 (E_RNA) where: Base-Base interactions energy: -570.318 where: short stacking energy: -234.016 Base-Backbone interact. energy: -1.367 local terms energy: -247.860696 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -72.206 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -752.210281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.210281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.615756 (E_RNA) where: Base-Base interactions energy: -551.178 where: short stacking energy: -203.820 Base-Backbone interact. energy: -0.847 local terms energy: -208.590840 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -767.334972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.334972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.565252 (E_RNA) where: Base-Base interactions energy: -532.978 where: short stacking energy: -221.486 Base-Backbone interact. energy: 0.059 local terms energy: -235.645627 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -58.906 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -727.129694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.129694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.143965 (E_RNA) where: Base-Base interactions energy: -518.462 where: short stacking energy: -215.300 Base-Backbone interact. energy: -0.318 local terms energy: -212.364203 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -725.461530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.461530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.023905 (E_RNA) where: Base-Base interactions energy: -519.233 where: short stacking energy: -204.427 Base-Backbone interact. energy: -0.358 local terms energy: -207.433078 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -680.187433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.187433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.853690 (E_RNA) where: Base-Base interactions energy: -484.898 where: short stacking energy: -201.921 Base-Backbone interact. energy: 0.363 local terms energy: -202.318754 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -667.039666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.039666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.355652 (E_RNA) where: Base-Base interactions energy: -472.852 where: short stacking energy: -191.399 Base-Backbone interact. energy: -0.969 local terms energy: -196.535333 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -55.252 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -649.504410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.504410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.933583 (E_RNA) where: Base-Base interactions energy: -457.761 where: short stacking energy: -181.018 Base-Backbone interact. energy: -0.180 local terms energy: -195.993239 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -816.400686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.400686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.262852 (E_RNA) where: Base-Base interactions energy: -579.371 where: short stacking energy: -233.482 Base-Backbone interact. energy: 1.336 local terms energy: -243.227969 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -818.458790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.458790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.492575 (E_RNA) where: Base-Base interactions energy: -574.429 where: short stacking energy: -236.966 Base-Backbone interact. energy: -0.847 local terms energy: -248.216399 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -67.559 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -804.765501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.765501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.016948 (E_RNA) where: Base-Base interactions energy: -582.321 where: short stacking energy: -236.473 Base-Backbone interact. energy: -1.058 local terms energy: -228.637877 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -783.487723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.487723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.131108 (E_RNA) where: Base-Base interactions energy: -565.811 where: short stacking energy: -222.432 Base-Backbone interact. energy: -1.270 local terms energy: -217.049783 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -721.165507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.165507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.175852 (E_RNA) where: Base-Base interactions energy: -523.046 where: short stacking energy: -204.244 Base-Backbone interact. energy: -0.995 local terms energy: -206.134649 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -754.610036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.610036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.500441 (E_RNA) where: Base-Base interactions energy: -539.340 where: short stacking energy: -199.638 Base-Backbone interact. energy: -1.043 local terms energy: -215.117014 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -717.724316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.724316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.607093 (E_RNA) where: Base-Base interactions energy: -513.712 where: short stacking energy: -219.160 Base-Backbone interact. energy: -0.103 local terms energy: -208.792391 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -713.279790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.279790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.419730 (E_RNA) where: Base-Base interactions energy: -514.479 where: short stacking energy: -220.045 Base-Backbone interact. energy: -0.623 local terms energy: -205.317605 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -676.729489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.729489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.590746 (E_RNA) where: Base-Base interactions energy: -492.154 where: short stacking energy: -208.540 Base-Backbone interact. energy: -0.585 local terms energy: -194.852169 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 10.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -656.695185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.695185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.934284 (E_RNA) where: Base-Base interactions energy: -476.124 where: short stacking energy: -189.361 Base-Backbone interact. energy: 0.373 local terms energy: -183.182859 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -824.137537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.137537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.992273 (E_RNA) where: Base-Base interactions energy: -584.680 where: short stacking energy: -237.549 Base-Backbone interact. energy: 0.537 local terms energy: -243.849255 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -793.185877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.185877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.435381 (E_RNA) where: Base-Base interactions energy: -577.804 where: short stacking energy: -224.990 Base-Backbone interact. energy: 0.900 local terms energy: -219.531314 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -58.762 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -808.221026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.221026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.197549 (E_RNA) where: Base-Base interactions energy: -570.569 where: short stacking energy: -226.493 Base-Backbone interact. energy: -0.804 local terms energy: -237.824744 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -768.810157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.810157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.359966 (E_RNA) where: Base-Base interactions energy: -559.621 where: short stacking energy: -219.465 Base-Backbone interact. energy: -1.175 local terms energy: -221.563986 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: 13.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -760.771148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.771148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.151587 (E_RNA) where: Base-Base interactions energy: -537.178 where: short stacking energy: -209.322 Base-Backbone interact. energy: -0.873 local terms energy: -223.100599 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -711.842122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.842122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.363221 (E_RNA) where: Base-Base interactions energy: -515.998 where: short stacking energy: -212.032 Base-Backbone interact. energy: -1.099 local terms energy: -200.266832 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -720.391967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.391967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.454354 (E_RNA) where: Base-Base interactions energy: -518.681 where: short stacking energy: -206.468 Base-Backbone interact. energy: -1.108 local terms energy: -207.664907 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -691.007883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.007883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.565838 (E_RNA) where: Base-Base interactions energy: -488.871 where: short stacking energy: -194.754 Base-Backbone interact. energy: -1.019 local terms energy: -207.675631 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -686.032634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.032634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.407702 (E_RNA) where: Base-Base interactions energy: -491.384 where: short stacking energy: -200.297 Base-Backbone interact. energy: 0.622 local terms energy: -203.645188 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -675.913026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.913026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.104742 (E_RNA) where: Base-Base interactions energy: -489.529 where: short stacking energy: -189.197 Base-Backbone interact. energy: 1.708 local terms energy: -198.284289 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: 10.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -833.261102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.261102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.202725 (E_RNA) where: Base-Base interactions energy: -589.829 where: short stacking energy: -230.941 Base-Backbone interact. energy: -2.531 local terms energy: -245.842637 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -796.187445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.187445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.730176 (E_RNA) where: Base-Base interactions energy: -574.664 where: short stacking energy: -234.213 Base-Backbone interact. energy: -0.627 local terms energy: -229.438788 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -806.403322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.403322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.774321 (E_RNA) where: Base-Base interactions energy: -579.004 where: short stacking energy: -221.469 Base-Backbone interact. energy: -0.773 local terms energy: -226.997151 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -758.777395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.777395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.099588 (E_RNA) where: Base-Base interactions energy: -551.392 where: short stacking energy: -209.683 Base-Backbone interact. energy: 0.899 local terms energy: -208.606138 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -765.831920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.831920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.525218 (E_RNA) where: Base-Base interactions energy: -552.130 where: short stacking energy: -229.844 Base-Backbone interact. energy: 0.369 local terms energy: -231.764207 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: 17.693 (S_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: 19 Temperature: 1.150000 Total energy: -708.399334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.399334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.519272 (E_RNA) where: Base-Base interactions energy: -501.460 where: short stacking energy: -189.378 Base-Backbone interact. energy: 1.124 local terms energy: -213.183178 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -708.156269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.156269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.082271 (E_RNA) where: Base-Base interactions energy: -515.594 where: short stacking energy: -205.235 Base-Backbone interact. energy: -1.447 local terms energy: -198.041284 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -710.395612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.395612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.988340 (E_RNA) where: Base-Base interactions energy: -518.436 where: short stacking energy: -210.515 Base-Backbone interact. energy: 5.223 local terms energy: -201.775976 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -59.629 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -678.970109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.970109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.205270 (E_RNA) where: Base-Base interactions energy: -498.165 where: short stacking energy: -193.749 Base-Backbone interact. energy: 0.249 local terms energy: -188.289638 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -638.662087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.662087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.885787 (E_RNA) where: Base-Base interactions energy: -473.158 where: short stacking energy: -186.356 Base-Backbone interact. energy: 2.252 local terms energy: -178.979670 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -833.284419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.284419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.246923 (E_RNA) where: Base-Base interactions energy: -584.880 where: short stacking energy: -251.918 Base-Backbone interact. energy: -0.452 local terms energy: -255.914463 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -71.580 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -823.339948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.339948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.410859 (E_RNA) where: Base-Base interactions energy: -578.067 where: short stacking energy: -227.408 Base-Backbone interact. energy: 0.689 local terms energy: -250.032952 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -63.989 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -804.687524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.687524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.290661 (E_RNA) where: Base-Base interactions energy: -568.833 where: short stacking energy: -229.637 Base-Backbone interact. energy: 0.992 local terms energy: -239.449780 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -63.195 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -772.982125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.982125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.707962 (E_RNA) where: Base-Base interactions energy: -544.721 where: short stacking energy: -206.093 Base-Backbone interact. energy: -1.466 local terms energy: -227.521312 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -730.533549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.533549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.730897 (E_RNA) where: Base-Base interactions energy: -520.316 where: short stacking energy: -198.475 Base-Backbone interact. energy: -1.384 local terms energy: -212.030598 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -755.791535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.791535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.524953 (E_RNA) where: Base-Base interactions energy: -542.251 where: short stacking energy: -216.549 Base-Backbone interact. energy: -1.817 local terms energy: -225.457302 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 13.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -732.327487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.327487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.215593 (E_RNA) where: Base-Base interactions energy: -529.658 where: short stacking energy: -213.584 Base-Backbone interact. energy: 2.603 local terms energy: -209.160243 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -677.237873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.237873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.590359 (E_RNA) where: Base-Base interactions energy: -488.816 where: short stacking energy: -177.109 Base-Backbone interact. energy: -1.233 local terms energy: -191.541364 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -684.177902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.177902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.050924 (E_RNA) where: Base-Base interactions energy: -483.469 where: short stacking energy: -182.508 Base-Backbone interact. energy: 0.817 local terms energy: -207.398707 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -694.137163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.137163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.062227 (E_RNA) where: Base-Base interactions energy: -495.557 where: short stacking energy: -197.136 Base-Backbone interact. energy: -0.987 local terms energy: -205.518686 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -845.841434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.841434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.843590 (E_RNA) where: Base-Base interactions energy: -603.214 where: short stacking energy: -249.939 Base-Backbone interact. energy: -0.718 local terms energy: -252.911186 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -66.279 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -816.684206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.684206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.625868 (E_RNA) where: Base-Base interactions energy: -581.930 where: short stacking energy: -234.925 Base-Backbone interact. energy: -0.915 local terms energy: -234.780835 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -62.288 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -802.251575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.251575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.697772 (E_RNA) where: Base-Base interactions energy: -583.448 where: short stacking energy: -221.998 Base-Backbone interact. energy: -0.684 local terms energy: -218.566498 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -759.321348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.321348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.244467 (E_RNA) where: Base-Base interactions energy: -534.906 where: short stacking energy: -205.004 Base-Backbone interact. energy: 2.822 local terms energy: -228.160390 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -715.891668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.891668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.868817 (E_RNA) where: Base-Base interactions energy: -520.425 where: short stacking energy: -203.559 Base-Backbone interact. energy: -0.023 local terms energy: -199.421715 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -741.624164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.624164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.548933 (E_RNA) where: Base-Base interactions energy: -528.057 where: short stacking energy: -212.394 Base-Backbone interact. energy: -0.764 local terms energy: -220.728072 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -729.213692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.213692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.266348 (E_RNA) where: Base-Base interactions energy: -530.611 where: short stacking energy: -204.447 Base-Backbone interact. energy: -0.702 local terms energy: -214.953575 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -56.572 Dist. restrs. and SS energy: 17.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -712.508348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.508348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.290362 (E_RNA) where: Base-Base interactions energy: -512.869 where: short stacking energy: -198.207 Base-Backbone interact. energy: -1.185 local terms energy: -203.236390 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -64.702 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -689.342131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.342131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.462922 (E_RNA) where: Base-Base interactions energy: -474.363 where: short stacking energy: -180.121 Base-Backbone interact. energy: 2.061 local terms energy: -228.161452 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -659.472125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.472125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.683127 (E_RNA) where: Base-Base interactions energy: -488.528 where: short stacking energy: -188.493 Base-Backbone interact. energy: -0.789 local terms energy: -178.365903 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -836.108296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.108296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.336401 (E_RNA) where: Base-Base interactions energy: -597.600 where: short stacking energy: -241.737 Base-Backbone interact. energy: -1.204 local terms energy: -247.532142 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -67.477 Dist. restrs. and SS energy: 10.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -803.909852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.909852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.483237 (E_RNA) where: Base-Base interactions energy: -569.534 where: short stacking energy: -228.394 Base-Backbone interact. energy: -1.339 local terms energy: -233.609480 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -808.701655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.701655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.270135 (E_RNA) where: Base-Base interactions energy: -580.840 where: short stacking energy: -222.777 Base-Backbone interact. energy: -0.072 local terms energy: -230.358410 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -753.401860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.401860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.786645 (E_RNA) where: Base-Base interactions energy: -523.979 where: short stacking energy: -188.270 Base-Backbone interact. energy: -1.449 local terms energy: -228.359043 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -769.744716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.744716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.609483 (E_RNA) where: Base-Base interactions energy: -569.352 where: short stacking energy: -218.977 Base-Backbone interact. energy: -0.869 local terms energy: -208.388498 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 8.865 (S_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: 22 Temperature: 1.150000 Total energy: -702.694344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.694344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.366518 (E_RNA) where: Base-Base interactions energy: -504.777 where: short stacking energy: -197.676 Base-Backbone interact. energy: -0.690 local terms energy: -202.899983 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -727.112125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.112125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.785774 (E_RNA) where: Base-Base interactions energy: -517.018 where: short stacking energy: -204.927 Base-Backbone interact. energy: -1.494 local terms energy: -211.273086 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -725.085443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.085443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.095632 (E_RNA) where: Base-Base interactions energy: -536.536 where: short stacking energy: -209.959 Base-Backbone interact. energy: -0.463 local terms energy: -205.097080 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -60.836 Dist. restrs. and SS energy: 17.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -646.161302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.161302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.609088 (E_RNA) where: Base-Base interactions energy: -477.356 where: short stacking energy: -186.064 Base-Backbone interact. energy: 0.370 local terms energy: -179.623377 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 10.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -648.000828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.000828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.767913 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.114 local terms energy: -205.427228 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -837.094441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.094441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.904337 (E_RNA) where: Base-Base interactions energy: -612.194 where: short stacking energy: -239.277 Base-Backbone interact. energy: -0.776 local terms energy: -233.934397 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -809.122553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.122553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.746484 (E_RNA) where: Base-Base interactions energy: -575.978 where: short stacking energy: -222.262 Base-Backbone interact. energy: -0.673 local terms energy: -238.095487 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -800.991595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.991595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.611550 (E_RNA) where: Base-Base interactions energy: -567.915 where: short stacking energy: -223.654 Base-Backbone interact. energy: -1.804 local terms energy: -231.892278 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -796.081855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.081855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.916745 (E_RNA) where: Base-Base interactions energy: -564.976 where: short stacking energy: -204.595 Base-Backbone interact. energy: -1.607 local terms energy: -235.334265 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -746.730409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.730409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.940378 (E_RNA) where: Base-Base interactions energy: -518.198 where: short stacking energy: -206.696 Base-Backbone interact. energy: -3.003 local terms energy: -226.739139 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -709.010114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.010114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.897182 (E_RNA) where: Base-Base interactions energy: -510.894 where: short stacking energy: -205.730 Base-Backbone interact. energy: -0.273 local terms energy: -206.731009 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -714.212256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.212256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.430672 (E_RNA) where: Base-Base interactions energy: -526.843 where: short stacking energy: -192.041 Base-Backbone interact. energy: 2.895 local terms energy: -194.483056 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -717.117493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.117493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.106230 (E_RNA) where: Base-Base interactions energy: -516.305 where: short stacking energy: -214.296 Base-Backbone interact. energy: 2.059 local terms energy: -217.860214 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -59.820 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -662.185944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.185944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.374409 (E_RNA) where: Base-Base interactions energy: -469.629 where: short stacking energy: -181.377 Base-Backbone interact. energy: -0.711 local terms energy: -196.034256 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -626.263499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.263499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.012652 (E_RNA) where: Base-Base interactions energy: -447.171 where: short stacking energy: -179.216 Base-Backbone interact. energy: -1.891 local terms energy: -187.950746 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 10.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -824.064869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.064869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.450778 (E_RNA) where: Base-Base interactions energy: -591.786 where: short stacking energy: -247.751 Base-Backbone interact. energy: -2.196 local terms energy: -241.468842 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -63.650 Dist. restrs. and SS energy: 11.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -806.891235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.891235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.184491 (E_RNA) where: Base-Base interactions energy: -576.307 where: short stacking energy: -229.337 Base-Backbone interact. energy: -1.449 local terms energy: -236.428604 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -60.621 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -798.244895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.244895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.712028 (E_RNA) where: Base-Base interactions energy: -582.222 where: short stacking energy: -221.864 Base-Backbone interact. energy: 1.703 local terms energy: -218.192861 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -806.550181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.550181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.491412 (E_RNA) where: Base-Base interactions energy: -584.685 where: short stacking energy: -214.663 Base-Backbone interact. energy: -1.273 local terms energy: -230.533163 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: 9.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -741.414614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.414614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.038753 (E_RNA) where: Base-Base interactions energy: -531.457 where: short stacking energy: -218.322 Base-Backbone interact. energy: -1.009 local terms energy: -210.572253 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -688.618754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.618754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.568529 (E_RNA) where: Base-Base interactions energy: -506.509 where: short stacking energy: -191.133 Base-Backbone interact. energy: 3.669 local terms energy: -195.728889 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -734.822460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.822460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.360935 (E_RNA) where: Base-Base interactions energy: -536.777 where: short stacking energy: -219.545 Base-Backbone interact. energy: -0.966 local terms energy: -212.617879 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: 15.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -688.814646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.814646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.488922 (E_RNA) where: Base-Base interactions energy: -499.289 where: short stacking energy: -193.390 Base-Backbone interact. energy: 0.374 local terms energy: -192.574027 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -682.895226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.895226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.432602 (E_RNA) where: Base-Base interactions energy: -484.611 where: short stacking energy: -197.996 Base-Backbone interact. energy: -1.297 local terms energy: -203.523721 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -656.306688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.306688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.190872 (E_RNA) where: Base-Base interactions energy: -468.308 where: short stacking energy: -185.176 Base-Backbone interact. energy: -0.381 local terms energy: -195.501508 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -829.738491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.738491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.166243 (E_RNA) where: Base-Base interactions energy: -588.737 where: short stacking energy: -236.424 Base-Backbone interact. energy: -1.153 local terms energy: -250.275988 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -65.118 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -811.019224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.019224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.338183 (E_RNA) where: Base-Base interactions energy: -582.260 where: short stacking energy: -220.600 Base-Backbone interact. energy: -1.489 local terms energy: -231.589609 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -814.145661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.145661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.759355 (E_RNA) where: Base-Base interactions energy: -575.437 where: short stacking energy: -233.194 Base-Backbone interact. energy: 3.223 local terms energy: -243.546206 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -782.246678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.246678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.303990 (E_RNA) where: Base-Base interactions energy: -564.846 where: short stacking energy: -222.559 Base-Backbone interact. energy: -0.552 local terms energy: -226.905380 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -753.461755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.461755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.751059 (E_RNA) where: Base-Base interactions energy: -528.529 where: short stacking energy: -210.199 Base-Backbone interact. energy: -1.673 local terms energy: -226.549196 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -746.691145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.691145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.837373 (E_RNA) where: Base-Base interactions energy: -536.765 where: short stacking energy: -224.369 Base-Backbone interact. energy: -2.568 local terms energy: -220.504595 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 13.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -696.764311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.764311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.288148 (E_RNA) where: Base-Base interactions energy: -512.180 where: short stacking energy: -196.897 Base-Backbone interact. energy: -0.674 local terms energy: -194.433912 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -696.133538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.133538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.505795 (E_RNA) where: Base-Base interactions energy: -489.969 where: short stacking energy: -175.399 Base-Backbone interact. energy: -1.560 local terms energy: -205.977251 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -658.907541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.907541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.029966 (E_RNA) where: Base-Base interactions energy: -477.832 where: short stacking energy: -184.196 Base-Backbone interact. energy: -0.818 local terms energy: -191.379897 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 11.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -641.196807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.196807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.355384 (E_RNA) where: Base-Base interactions energy: -452.729 where: short stacking energy: -192.385 Base-Backbone interact. energy: -0.060 local terms energy: -191.566308 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -831.200124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.200124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.422243 (E_RNA) where: Base-Base interactions energy: -594.647 where: short stacking energy: -239.070 Base-Backbone interact. energy: -0.417 local terms energy: -247.358357 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: 11.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -818.738384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.738384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.891435 (E_RNA) where: Base-Base interactions energy: -583.842 where: short stacking energy: -229.214 Base-Backbone interact. energy: -1.326 local terms energy: -238.722869 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -804.083539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.083539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.886513 (E_RNA) where: Base-Base interactions energy: -571.679 where: short stacking energy: -223.837 Base-Backbone interact. energy: -0.040 local terms energy: -234.167959 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -65.885 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -795.735719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.735719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.226781 (E_RNA) where: Base-Base interactions energy: -582.436 where: short stacking energy: -247.043 Base-Backbone interact. energy: 0.870 local terms energy: -226.661481 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -70.355 Dist. restrs. and SS energy: 12.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -766.382427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.382427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.767306 (E_RNA) where: Base-Base interactions energy: -546.455 where: short stacking energy: -203.396 Base-Backbone interact. energy: -1.221 local terms energy: -220.090819 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -733.188432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.188432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.269679 (E_RNA) where: Base-Base interactions energy: -515.605 where: short stacking energy: -200.651 Base-Backbone interact. energy: -1.417 local terms energy: -227.248176 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -712.030386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.030386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.471440 (E_RNA) where: Base-Base interactions energy: -497.295 where: short stacking energy: -187.426 Base-Backbone interact. energy: -0.859 local terms energy: -216.317076 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -652.178108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.178108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.028372 (E_RNA) where: Base-Base interactions energy: -469.094 where: short stacking energy: -181.859 Base-Backbone interact. energy: -0.799 local terms energy: -187.135535 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -662.187585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.187585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.731689 (E_RNA) where: Base-Base interactions energy: -463.000 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.484 local terms energy: -206.248600 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -654.185938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.185938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.621884 (E_RNA) where: Base-Base interactions energy: -466.900 where: short stacking energy: -179.715 Base-Backbone interact. energy: -1.145 local terms energy: -197.576920 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -827.552904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.552904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.861078 (E_RNA) where: Base-Base interactions energy: -600.275 where: short stacking energy: -243.826 Base-Backbone interact. energy: -0.623 local terms energy: -237.963043 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 11.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -818.219668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.219668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.909160 (E_RNA) where: Base-Base interactions energy: -579.623 where: short stacking energy: -226.034 Base-Backbone interact. energy: -1.622 local terms energy: -240.664646 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -802.343146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.343146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.728297 (E_RNA) where: Base-Base interactions energy: -584.743 where: short stacking energy: -222.504 Base-Backbone interact. energy: -1.011 local terms energy: -216.975092 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -57.504 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -810.995023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.995023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.754811 (E_RNA) where: Base-Base interactions energy: -578.809 where: short stacking energy: -233.743 Base-Backbone interact. energy: 0.329 local terms energy: -242.275321 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -761.738154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.738154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.072256 (E_RNA) where: Base-Base interactions energy: -537.085 where: short stacking energy: -206.830 Base-Backbone interact. energy: -2.886 local terms energy: -223.101763 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -60.556 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -750.723778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.723778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.569112 (E_RNA) where: Base-Base interactions energy: -546.294 where: short stacking energy: -224.303 Base-Backbone interact. energy: -1.788 local terms energy: -213.486643 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: 10.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -724.768363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.768363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.091251 (E_RNA) where: Base-Base interactions energy: -519.999 where: short stacking energy: -205.653 Base-Backbone interact. energy: -0.625 local terms energy: -207.467808 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -667.256052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.256052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.133408 (E_RNA) where: Base-Base interactions energy: -474.237 where: short stacking energy: -177.265 Base-Backbone interact. energy: -0.128 local terms energy: -198.768845 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -635.340325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.340325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.701177 (E_RNA) where: Base-Base interactions energy: -478.711 where: short stacking energy: -183.987 Base-Backbone interact. energy: -1.567 local terms energy: -161.423432 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -644.004044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.004044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.452803 (E_RNA) where: Base-Base interactions energy: -469.031 where: short stacking energy: -185.328 Base-Backbone interact. energy: 1.797 local terms energy: -183.218855 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -843.447523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.447523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.959322 (E_RNA) where: Base-Base interactions energy: -604.352 where: short stacking energy: -255.568 Base-Backbone interact. energy: -2.489 local terms energy: -251.118407 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: 14.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -810.557808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.557808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.915020 (E_RNA) where: Base-Base interactions energy: -573.265 where: short stacking energy: -227.733 Base-Backbone interact. energy: -1.761 local terms energy: -241.889071 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -63.573 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -817.873497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.873497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.308646 (E_RNA) where: Base-Base interactions energy: -583.494 where: short stacking energy: -232.146 Base-Backbone interact. energy: -0.931 local terms energy: -233.883318 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -61.273 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -803.416576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.416576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.697584 (E_RNA) where: Base-Base interactions energy: -575.040 where: short stacking energy: -225.908 Base-Backbone interact. energy: -0.646 local terms energy: -239.011861 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 11.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -782.924398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.924398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.500997 (E_RNA) where: Base-Base interactions energy: -556.243 where: short stacking energy: -227.084 Base-Backbone interact. energy: -1.080 local terms energy: -241.177525 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -71.432 Dist. restrs. and SS energy: 15.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -753.629339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.629339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.950389 (E_RNA) where: Base-Base interactions energy: -525.831 where: short stacking energy: -193.892 Base-Backbone interact. energy: 1.190 local terms energy: -230.309655 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -717.586479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.586479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.676506 (E_RNA) where: Base-Base interactions energy: -504.013 where: short stacking energy: -202.134 Base-Backbone interact. energy: -0.250 local terms energy: -215.413346 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -702.245025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.245025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.831992 (E_RNA) where: Base-Base interactions energy: -522.248 where: short stacking energy: -187.613 Base-Backbone interact. energy: -0.492 local terms energy: -183.091870 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -680.960338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.960338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.801497 (E_RNA) where: Base-Base interactions energy: -488.081 where: short stacking energy: -198.259 Base-Backbone interact. energy: 1.900 local terms energy: -200.621103 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -608.338308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.338308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150616 (E_RNA) where: Base-Base interactions energy: -445.431 where: short stacking energy: -168.437 Base-Backbone interact. energy: 3.694 local terms energy: -173.413704 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -838.297457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.297457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.952584 (E_RNA) where: Base-Base interactions energy: -609.917 where: short stacking energy: -247.164 Base-Backbone interact. energy: -1.958 local terms energy: -241.076958 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -69.075 Dist. restrs. and SS energy: 14.655 (S_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: 29 Temperature: 0.950000 Total energy: -825.530786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.530786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.822462 (E_RNA) where: Base-Base interactions energy: -591.182 where: short stacking energy: -235.039 Base-Backbone interact. energy: -1.087 local terms energy: -237.553385 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -821.749773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.749773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.352652 (E_RNA) where: Base-Base interactions energy: -590.714 where: short stacking energy: -225.441 Base-Backbone interact. energy: 0.087 local terms energy: -231.725830 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -808.145397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.145397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.817347 (E_RNA) where: Base-Base interactions energy: -585.171 where: short stacking energy: -232.437 Base-Backbone interact. energy: -0.458 local terms energy: -235.187844 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 12.672 (S_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: 29 Temperature: 1.100000 Total energy: -767.946871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.946871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.466284 (E_RNA) where: Base-Base interactions energy: -562.090 where: short stacking energy: -231.860 Base-Backbone interact. energy: -1.404 local terms energy: -215.972280 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -67.309 Dist. restrs. and SS energy: 11.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -739.659793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.659793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.198351 (E_RNA) where: Base-Base interactions energy: -518.059 where: short stacking energy: -208.790 Base-Backbone interact. energy: -1.554 local terms energy: -224.584860 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -731.981142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.981142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.763777 (E_RNA) where: Base-Base interactions energy: -525.749 where: short stacking energy: -197.050 Base-Backbone interact. energy: -1.340 local terms energy: -207.674312 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -688.935759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.935759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.426483 (E_RNA) where: Base-Base interactions energy: -498.156 where: short stacking energy: -183.400 Base-Backbone interact. energy: -1.418 local terms energy: -192.852503 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -681.320229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.320229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.850184 (E_RNA) where: Base-Base interactions energy: -480.769 where: short stacking energy: -188.936 Base-Backbone interact. energy: 1.937 local terms energy: -207.018133 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -631.229350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.229350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.393936 (E_RNA) where: Base-Base interactions energy: -483.633 where: short stacking energy: -190.321 Base-Backbone interact. energy: 6.040 local terms energy: -162.800688 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -831.556952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.556952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.661678 (E_RNA) where: Base-Base interactions energy: -590.455 where: short stacking energy: -226.645 Base-Backbone interact. energy: -1.590 local terms energy: -244.616244 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -817.737520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.737520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.542503 (E_RNA) where: Base-Base interactions energy: -594.219 where: short stacking energy: -242.051 Base-Backbone interact. energy: -1.558 local terms energy: -241.765349 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: 19.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -820.845488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.845488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.753900 (E_RNA) where: Base-Base interactions energy: -584.169 where: short stacking energy: -247.482 Base-Backbone interact. energy: -0.176 local terms energy: -248.409052 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -782.186792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.186792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.886994 (E_RNA) where: Base-Base interactions energy: -565.869 where: short stacking energy: -224.547 Base-Backbone interact. energy: -0.038 local terms energy: -216.980484 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -757.600329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.600329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.194665 (E_RNA) where: Base-Base interactions energy: -553.942 where: short stacking energy: -213.266 Base-Backbone interact. energy: -0.908 local terms energy: -207.344478 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -752.612998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.612998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.865432 (E_RNA) where: Base-Base interactions energy: -539.064 where: short stacking energy: -217.998 Base-Backbone interact. energy: -1.126 local terms energy: -226.675583 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 14.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -759.584159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.584159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.302602 (E_RNA) where: Base-Base interactions energy: -552.555 where: short stacking energy: -204.876 Base-Backbone interact. energy: -1.617 local terms energy: -208.130221 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -57.175 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -690.378868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.378868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.812333 (E_RNA) where: Base-Base interactions energy: -485.652 where: short stacking energy: -186.421 Base-Backbone interact. energy: -0.771 local terms energy: -207.389423 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -659.992433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.992433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.830820 (E_RNA) where: Base-Base interactions energy: -480.226 where: short stacking energy: -178.319 Base-Backbone interact. energy: -1.133 local terms energy: -190.471016 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 11.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -636.636619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.636619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.570906 (E_RNA) where: Base-Base interactions energy: -450.530 where: short stacking energy: -172.859 Base-Backbone interact. energy: -1.246 local terms energy: -190.795297 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -826.139990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.139990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.190046 (E_RNA) where: Base-Base interactions energy: -587.351 where: short stacking energy: -235.604 Base-Backbone interact. energy: -0.450 local terms energy: -248.389119 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -848.394772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.394772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.293442 (E_RNA) where: Base-Base interactions energy: -597.391 where: short stacking energy: -241.612 Base-Backbone interact. energy: -1.268 local terms energy: -254.634202 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -800.639881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.639881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.138619 (E_RNA) where: Base-Base interactions energy: -586.546 where: short stacking energy: -240.514 Base-Backbone interact. energy: 0.851 local terms energy: -228.443820 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: 13.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -788.540905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.540905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.277771 (E_RNA) where: Base-Base interactions energy: -561.221 where: short stacking energy: -230.403 Base-Backbone interact. energy: 0.521 local terms energy: -228.577674 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -738.377337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.377337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.235330 (E_RNA) where: Base-Base interactions energy: -519.871 where: short stacking energy: -206.613 Base-Backbone interact. energy: 1.517 local terms energy: -221.881336 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -756.071057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.071057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.723280 (E_RNA) where: Base-Base interactions energy: -547.800 where: short stacking energy: -205.946 Base-Backbone interact. energy: -1.276 local terms energy: -207.647503 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -722.523533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.523533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.096229 (E_RNA) where: Base-Base interactions energy: -534.789 where: short stacking energy: -213.497 Base-Backbone interact. energy: -0.194 local terms energy: -202.113257 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 14.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -636.340818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.340818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.501737 (E_RNA) where: Base-Base interactions energy: -461.654 where: short stacking energy: -198.567 Base-Backbone interact. energy: -1.193 local terms energy: -185.655433 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -662.442057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.442057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.633106 (E_RNA) where: Base-Base interactions energy: -475.005 where: short stacking energy: -200.536 Base-Backbone interact. energy: -0.605 local terms energy: -194.023240 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -650.925225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.925225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.845340 (E_RNA) where: Base-Base interactions energy: -468.878 where: short stacking energy: -173.957 Base-Backbone interact. energy: 2.517 local terms energy: -191.483618 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -873.904004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.904004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.029715 (E_RNA) where: Base-Base interactions energy: -622.541 where: short stacking energy: -253.154 Base-Backbone interact. energy: 4.534 local terms energy: -261.022556 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -71.321 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -821.971541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.971541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.417840 (E_RNA) where: Base-Base interactions energy: -578.557 where: short stacking energy: -226.964 Base-Backbone interact. energy: -0.004 local terms energy: -248.856339 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -802.662546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.662546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.851428 (E_RNA) where: Base-Base interactions energy: -576.351 where: short stacking energy: -215.458 Base-Backbone interact. energy: -0.136 local terms energy: -226.364238 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -790.879721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.879721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.366905 (E_RNA) where: Base-Base interactions energy: -577.873 where: short stacking energy: -233.263 Base-Backbone interact. energy: -0.183 local terms energy: -220.310968 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -753.088745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.088745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.134827 (E_RNA) where: Base-Base interactions energy: -551.050 where: short stacking energy: -227.408 Base-Backbone interact. energy: -0.582 local terms energy: -207.502354 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -729.667029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.667029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.449729 (E_RNA) where: Base-Base interactions energy: -519.028 where: short stacking energy: -203.888 Base-Backbone interact. energy: -0.871 local terms energy: -214.550758 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -714.513612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.513612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.912870 (E_RNA) where: Base-Base interactions energy: -514.891 where: short stacking energy: -194.145 Base-Backbone interact. energy: -0.775 local terms energy: -211.246921 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 12.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -683.374799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.374799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.385737 (E_RNA) where: Base-Base interactions energy: -496.861 where: short stacking energy: -197.745 Base-Backbone interact. energy: 0.251 local terms energy: -205.775946 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 19.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -681.376225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.376225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.724809 (E_RNA) where: Base-Base interactions energy: -503.168 where: short stacking energy: -192.410 Base-Backbone interact. energy: 0.001 local terms energy: -187.557217 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -660.931498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.931498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.630978 (E_RNA) where: Base-Base interactions energy: -475.631 where: short stacking energy: -192.078 Base-Backbone interact. energy: 1.161 local terms energy: -197.160977 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 10.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -886.253264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.253264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.517056 (E_RNA) where: Base-Base interactions energy: -634.505 where: short stacking energy: -254.203 Base-Backbone interact. energy: 1.679 local terms energy: -258.691285 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -76.287 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -800.718544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.718544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.087742 (E_RNA) where: Base-Base interactions energy: -583.059 where: short stacking energy: -233.803 Base-Backbone interact. energy: -3.377 local terms energy: -214.651511 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -807.528870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.528870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.985087 (E_RNA) where: Base-Base interactions energy: -570.264 where: short stacking energy: -221.659 Base-Backbone interact. energy: 0.111 local terms energy: -240.832177 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -779.894385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.894385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.331137 (E_RNA) where: Base-Base interactions energy: -563.848 where: short stacking energy: -221.278 Base-Backbone interact. energy: -0.811 local terms energy: -226.671506 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: 11.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -756.162056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.162056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.687983 (E_RNA) where: Base-Base interactions energy: -553.943 where: short stacking energy: -227.427 Base-Backbone interact. energy: 0.141 local terms energy: -206.886135 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -715.305529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.305529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.159148 (E_RNA) where: Base-Base interactions energy: -509.702 where: short stacking energy: -199.415 Base-Backbone interact. energy: -0.743 local terms energy: -207.714905 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -707.480502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.480502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.440721 (E_RNA) where: Base-Base interactions energy: -505.107 where: short stacking energy: -204.013 Base-Backbone interact. energy: -0.682 local terms energy: -208.651701 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -699.312231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.312231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.892155 (E_RNA) where: Base-Base interactions energy: -506.121 where: short stacking energy: -197.645 Base-Backbone interact. energy: -0.400 local terms energy: -210.371728 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 17.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -654.070764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.070764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.855711 (E_RNA) where: Base-Base interactions energy: -474.286 where: short stacking energy: -187.022 Base-Backbone interact. energy: 2.134 local terms energy: -195.704308 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 13.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -663.208457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.208457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.317846 (E_RNA) where: Base-Base interactions energy: -476.451 where: short stacking energy: -184.676 Base-Backbone interact. energy: -0.258 local terms energy: -195.608157 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -868.029706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.029706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.746426 (E_RNA) where: Base-Base interactions energy: -621.061 where: short stacking energy: -255.397 Base-Backbone interact. energy: -0.738 local terms energy: -252.947022 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -76.778 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -820.911679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.911679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.277142 (E_RNA) where: Base-Base interactions energy: -577.554 where: short stacking energy: -226.825 Base-Backbone interact. energy: -0.542 local terms energy: -243.181090 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -797.414723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.414723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.542057 (E_RNA) where: Base-Base interactions energy: -554.950 where: short stacking energy: -225.593 Base-Backbone interact. energy: -0.545 local terms energy: -250.047100 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -788.968567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.968567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.204887 (E_RNA) where: Base-Base interactions energy: -549.134 where: short stacking energy: -219.629 Base-Backbone interact. energy: 0.097 local terms energy: -247.166950 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -750.371011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.371011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.928734 (E_RNA) where: Base-Base interactions energy: -527.278 where: short stacking energy: -214.266 Base-Backbone interact. energy: -2.601 local terms energy: -227.049651 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -743.304598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.304598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.697334 (E_RNA) where: Base-Base interactions energy: -545.418 where: short stacking energy: -192.696 Base-Backbone interact. energy: -2.132 local terms energy: -204.146466 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -707.805573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.805573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.959328 (E_RNA) where: Base-Base interactions energy: -504.304 where: short stacking energy: -195.931 Base-Backbone interact. energy: -0.589 local terms energy: -214.066070 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -685.274402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.274402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.575657 (E_RNA) where: Base-Base interactions energy: -493.634 where: short stacking energy: -196.330 Base-Backbone interact. energy: 2.941 local terms energy: -201.883134 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -666.229965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.229965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.652754 (E_RNA) where: Base-Base interactions energy: -487.867 where: short stacking energy: -189.161 Base-Backbone interact. energy: -2.481 local terms energy: -185.304760 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -633.155487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.155487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.870659 (E_RNA) where: Base-Base interactions energy: -458.272 where: short stacking energy: -182.863 Base-Backbone interact. energy: -0.224 local terms energy: -187.374706 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 12.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -873.839463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.839463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.329252 (E_RNA) where: Base-Base interactions energy: -624.472 where: short stacking energy: -256.172 Base-Backbone interact. energy: -0.920 local terms energy: -253.937802 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -839.651439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.651439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.922468 (E_RNA) where: Base-Base interactions energy: -596.495 where: short stacking energy: -229.374 Base-Backbone interact. energy: -1.185 local terms energy: -242.242100 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -808.997114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.997114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.298038 (E_RNA) where: Base-Base interactions energy: -583.551 where: short stacking energy: -226.793 Base-Backbone interact. energy: 0.702 local terms energy: -235.449747 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -62.584 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -780.629940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.629940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.424614 (E_RNA) where: Base-Base interactions energy: -565.671 where: short stacking energy: -213.677 Base-Backbone interact. energy: -1.159 local terms energy: -218.594176 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -58.007 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -750.267977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.267977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.644608 (E_RNA) where: Base-Base interactions energy: -527.374 where: short stacking energy: -198.357 Base-Backbone interact. energy: 1.213 local terms energy: -226.483620 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -747.118165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.118165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.935954 (E_RNA) where: Base-Base interactions energy: -533.710 where: short stacking energy: -223.145 Base-Backbone interact. energy: 0.502 local terms energy: -226.727121 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: 12.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -745.643781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.643781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.573829 (E_RNA) where: Base-Base interactions energy: -536.990 where: short stacking energy: -213.763 Base-Backbone interact. energy: 0.473 local terms energy: -210.056883 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -702.373219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.373219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.219984 (E_RNA) where: Base-Base interactions energy: -498.054 where: short stacking energy: -188.688 Base-Backbone interact. energy: -1.203 local terms energy: -213.963124 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 10.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -649.097117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.097117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.101133 (E_RNA) where: Base-Base interactions energy: -459.875 where: short stacking energy: -177.605 Base-Backbone interact. energy: -0.283 local terms energy: -197.942524 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 9.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -656.860235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.860235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.338299 (E_RNA) where: Base-Base interactions energy: -477.914 where: short stacking energy: -184.924 Base-Backbone interact. energy: -0.996 local terms energy: -182.428153 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -862.525145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.525145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.052195 (E_RNA) where: Base-Base interactions energy: -626.824 where: short stacking energy: -256.402 Base-Backbone interact. energy: 0.274 local terms energy: -242.502499 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -73.369 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -817.342483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.342483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.587969 (E_RNA) where: Base-Base interactions energy: -588.672 where: short stacking energy: -225.323 Base-Backbone interact. energy: 0.581 local terms energy: -229.497404 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -800.060977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.060977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.982191 (E_RNA) where: Base-Base interactions energy: -562.603 where: short stacking energy: -218.578 Base-Backbone interact. energy: -0.945 local terms energy: -242.434153 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -790.724099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.724099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.124363 (E_RNA) where: Base-Base interactions energy: -564.603 where: short stacking energy: -241.976 Base-Backbone interact. energy: -1.519 local terms energy: -236.002268 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -64.693 Dist. restrs. and SS energy: 11.400 (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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -773.324217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.324217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.006196 (E_RNA) where: Base-Base interactions energy: -552.181 where: short stacking energy: -222.683 Base-Backbone interact. energy: -0.440 local terms energy: -232.385340 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -713.370721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.370721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.619602 (E_RNA) where: Base-Base interactions energy: -502.112 where: short stacking energy: -188.115 Base-Backbone interact. energy: -1.129 local terms energy: -211.377728 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -699.700633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.700633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.867362 (E_RNA) where: Base-Base interactions energy: -497.943 where: short stacking energy: -197.463 Base-Backbone interact. energy: -0.721 local terms energy: -213.202919 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 12.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -712.406283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.406283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.863237 (E_RNA) where: Base-Base interactions energy: -516.736 where: short stacking energy: -194.367 Base-Backbone interact. energy: -0.735 local terms energy: -198.392186 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -683.576543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.576543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.540860 (E_RNA) where: Base-Base interactions energy: -509.407 where: short stacking energy: -199.108 Base-Backbone interact. energy: 4.057 local terms energy: -182.190515 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -634.302035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.302035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.147968 (E_RNA) where: Base-Base interactions energy: -455.503 where: short stacking energy: -169.329 Base-Backbone interact. energy: 0.694 local terms energy: -188.339639 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 8.846 (S_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: 37 Temperature: 0.900000 Total energy: -864.263569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.263569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.305536 (E_RNA) where: Base-Base interactions energy: -614.330 where: short stacking energy: -249.270 Base-Backbone interact. energy: -1.005 local terms energy: -254.971316 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -76.461 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -814.354488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.354488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.985960 (E_RNA) where: Base-Base interactions energy: -569.174 where: short stacking energy: -221.697 Base-Backbone interact. energy: -3.146 local terms energy: -242.666015 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -810.419508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.419508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.563003 (E_RNA) where: Base-Base interactions energy: -570.940 where: short stacking energy: -228.162 Base-Backbone interact. energy: 3.324 local terms energy: -246.947134 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -788.383764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.383764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.752436 (E_RNA) where: Base-Base interactions energy: -556.651 where: short stacking energy: -225.004 Base-Backbone interact. energy: 0.208 local terms energy: -246.309569 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -71.528 Dist. restrs. and SS energy: 14.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -763.840702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.840702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.606651 (E_RNA) where: Base-Base interactions energy: -561.408 where: short stacking energy: -218.127 Base-Backbone interact. energy: -1.140 local terms energy: -215.058741 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -59.776 Dist. restrs. and SS energy: 13.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -705.974504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.974504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.995198 (E_RNA) where: Base-Base interactions energy: -516.845 where: short stacking energy: -204.025 Base-Backbone interact. energy: -0.706 local terms energy: -195.444167 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -739.028290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.028290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.782288 (E_RNA) where: Base-Base interactions energy: -524.943 where: short stacking energy: -205.428 Base-Backbone interact. energy: 0.101 local terms energy: -214.940589 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -664.778047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.778047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.038374 (E_RNA) where: Base-Base interactions energy: -478.696 where: short stacking energy: -188.606 Base-Backbone interact. energy: -1.128 local terms energy: -192.213653 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -656.189585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.189585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.529392 (E_RNA) where: Base-Base interactions energy: -468.869 where: short stacking energy: -191.296 Base-Backbone interact. energy: -0.460 local terms energy: -190.200255 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -643.161843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.161843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.688964 (E_RNA) where: Base-Base interactions energy: -471.765 where: short stacking energy: -190.254 Base-Backbone interact. energy: -0.198 local terms energy: -177.725745 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -864.070192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.070192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.989414 (E_RNA) where: Base-Base interactions energy: -607.941 where: short stacking energy: -259.073 Base-Backbone interact. energy: -0.046 local terms energy: -264.002774 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -819.564515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.564515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.129038 (E_RNA) where: Base-Base interactions energy: -570.951 where: short stacking energy: -215.166 Base-Backbone interact. energy: -0.776 local terms energy: -248.402849 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -805.640152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.640152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.559742 (E_RNA) where: Base-Base interactions energy: -575.207 where: short stacking energy: -238.930 Base-Backbone interact. energy: -1.654 local terms energy: -235.698129 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -787.691548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.691548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.458912 (E_RNA) where: Base-Base interactions energy: -564.856 where: short stacking energy: -237.083 Base-Backbone interact. energy: -2.532 local terms energy: -233.071123 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: 12.767 (S_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: 38 Temperature: 1.100000 Total energy: -788.029435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.029435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.961019 (E_RNA) where: Base-Base interactions energy: -566.152 where: short stacking energy: -215.821 Base-Backbone interact. energy: 2.354 local terms energy: -232.162853 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -699.805418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.805418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.988665 (E_RNA) where: Base-Base interactions energy: -496.783 where: short stacking energy: -193.718 Base-Backbone interact. energy: -1.987 local terms energy: -203.218472 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -685.489307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.489307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.551439 (E_RNA) where: Base-Base interactions energy: -475.760 where: short stacking energy: -182.504 Base-Backbone interact. energy: 0.209 local terms energy: -218.000617 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -705.651513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.651513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.127922 (E_RNA) where: Base-Base interactions energy: -499.461 where: short stacking energy: -200.210 Base-Backbone interact. energy: -0.785 local terms energy: -205.881956 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -645.944124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.944124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.552837 (E_RNA) where: Base-Base interactions energy: -462.806 where: short stacking energy: -190.453 Base-Backbone interact. energy: -1.795 local terms energy: -189.952017 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -664.194189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.194189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.080199 (E_RNA) where: Base-Base interactions energy: -473.076 where: short stacking energy: -176.553 Base-Backbone interact. energy: 4.148 local terms energy: -197.152116 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -866.154176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.154176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.934830 (E_RNA) where: Base-Base interactions energy: -606.762 where: short stacking energy: -252.023 Base-Backbone interact. energy: -0.446 local terms energy: -267.726491 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -75.527 Dist. restrs. and SS energy: 8.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -812.182989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.182989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.086235 (E_RNA) where: Base-Base interactions energy: -583.940 where: short stacking energy: -224.771 Base-Backbone interact. energy: -1.200 local terms energy: -232.945867 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -800.588968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.588968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.144838 (E_RNA) where: Base-Base interactions energy: -571.168 where: short stacking energy: -216.637 Base-Backbone interact. energy: -1.181 local terms energy: -228.796057 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -792.925309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.925309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.589732 (E_RNA) where: Base-Base interactions energy: -557.498 where: short stacking energy: -227.890 Base-Backbone interact. energy: -0.690 local terms energy: -242.401923 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -771.163555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.163555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.822760 (E_RNA) where: Base-Base interactions energy: -561.834 where: short stacking energy: -232.305 Base-Backbone interact. energy: -1.063 local terms energy: -219.924906 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -63.249 Dist. restrs. and SS energy: 11.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -733.532747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.532747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.432143 (E_RNA) where: Base-Base interactions energy: -514.127 where: short stacking energy: -186.662 Base-Backbone interact. energy: -1.886 local terms energy: -218.419596 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -708.151681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.151681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.692517 (E_RNA) where: Base-Base interactions energy: -520.830 where: short stacking energy: -197.286 Base-Backbone interact. energy: -3.192 local terms energy: -193.670764 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -658.687147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.687147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.958736 (E_RNA) where: Base-Base interactions energy: -471.243 where: short stacking energy: -197.542 Base-Backbone interact. energy: 15.772 local terms energy: -211.487569 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -694.211342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.211342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.773431 (E_RNA) where: Base-Base interactions energy: -487.769 where: short stacking energy: -188.810 Base-Backbone interact. energy: -2.003 local terms energy: -208.001455 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -640.963207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.963207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.009973 (E_RNA) where: Base-Base interactions energy: -459.018 where: short stacking energy: -180.728 Base-Backbone interact. energy: -1.906 local terms energy: -183.086648 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -853.615515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.615515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.218335 (E_RNA) where: Base-Base interactions energy: -597.940 where: short stacking energy: -253.559 Base-Backbone interact. energy: -1.310 local terms energy: -260.968599 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -76.251 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -812.618166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.618166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.474068 (E_RNA) where: Base-Base interactions energy: -570.153 where: short stacking energy: -234.874 Base-Backbone interact. energy: -0.786 local terms energy: -247.535625 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 5.856 (S_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: 40 Temperature: 1.000000 Total energy: -814.970059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.970059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.197662 (E_RNA) where: Base-Base interactions energy: -577.415 where: short stacking energy: -223.140 Base-Backbone interact. energy: -0.422 local terms energy: -249.360150 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -67.626 Dist. restrs. and SS energy: 12.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -785.730140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.730140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.088507 (E_RNA) where: Base-Base interactions energy: -540.017 where: short stacking energy: -204.348 Base-Backbone interact. energy: -1.750 local terms energy: -244.321221 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -766.388077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.388077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.555865 (E_RNA) where: Base-Base interactions energy: -545.283 where: short stacking energy: -205.364 Base-Backbone interact. energy: -1.664 local terms energy: -228.609680 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -730.961214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.961214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.039077 (E_RNA) where: Base-Base interactions energy: -530.290 where: short stacking energy: -197.868 Base-Backbone interact. energy: -0.311 local terms energy: -205.438520 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -729.116614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.116614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.291419 (E_RNA) where: Base-Base interactions energy: -524.240 where: short stacking energy: -201.926 Base-Backbone interact. energy: -0.124 local terms energy: -209.926537 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -694.742798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.742798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.981275 (E_RNA) where: Base-Base interactions energy: -501.181 where: short stacking energy: -193.367 Base-Backbone interact. energy: -0.287 local terms energy: -202.513419 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -646.535883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.535883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.389203 (E_RNA) where: Base-Base interactions energy: -471.437 where: short stacking energy: -182.104 Base-Backbone interact. energy: -0.136 local terms energy: -179.816418 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -674.461946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.461946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.367967 (E_RNA) where: Base-Base interactions energy: -497.426 where: short stacking energy: -188.266 Base-Backbone interact. energy: 2.377 local terms energy: -183.319314 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -863.270539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.270539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.803369 (E_RNA) where: Base-Base interactions energy: -613.432 where: short stacking energy: -260.803 Base-Backbone interact. energy: -1.275 local terms energy: -257.096494 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -70.876 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -832.811318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.811318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.102717 (E_RNA) where: Base-Base interactions energy: -596.005 where: short stacking energy: -247.978 Base-Backbone interact. energy: 0.379 local terms energy: -244.477477 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -806.881909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.881909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.356216 (E_RNA) where: Base-Base interactions energy: -570.213 where: short stacking energy: -223.661 Base-Backbone interact. energy: -1.557 local terms energy: -244.586331 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: 9.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -796.372638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.372638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.382563 (E_RNA) where: Base-Base interactions energy: -562.106 where: short stacking energy: -221.450 Base-Backbone interact. energy: -1.413 local terms energy: -242.863213 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -775.436696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.436696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.396329 (E_RNA) where: Base-Base interactions energy: -557.887 where: short stacking energy: -215.543 Base-Backbone interact. energy: -1.558 local terms energy: -217.951438 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -734.036939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.036939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.383053 (E_RNA) where: Base-Base interactions energy: -506.905 where: short stacking energy: -199.702 Base-Backbone interact. energy: -1.300 local terms energy: -228.178456 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -742.867719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.867719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.280311 (E_RNA) where: Base-Base interactions energy: -530.777 where: short stacking energy: -203.240 Base-Backbone interact. energy: -0.716 local terms energy: -212.788030 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -703.536016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.536016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.896336 (E_RNA) where: Base-Base interactions energy: -509.374 where: short stacking energy: -185.600 Base-Backbone interact. energy: -0.936 local terms energy: -197.586735 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -646.637745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.637745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.392744 (E_RNA) where: Base-Base interactions energy: -470.411 where: short stacking energy: -170.437 Base-Backbone interact. energy: 1.549 local terms energy: -190.530684 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -677.017927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.017927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.149725 (E_RNA) where: Base-Base interactions energy: -488.370 where: short stacking energy: -196.057 Base-Backbone interact. energy: 1.229 local terms energy: -194.009177 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -866.383614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.383614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.476390 (E_RNA) where: Base-Base interactions energy: -626.420 where: short stacking energy: -256.223 Base-Backbone interact. energy: -0.607 local terms energy: -247.449408 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -831.607837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.607837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.656459 (E_RNA) where: Base-Base interactions energy: -593.187 where: short stacking energy: -239.078 Base-Backbone interact. energy: 0.206 local terms energy: -246.675435 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -814.520202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.520202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.529687 (E_RNA) where: Base-Base interactions energy: -588.621 where: short stacking energy: -234.326 Base-Backbone interact. energy: -2.107 local terms energy: -229.802200 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -67.424 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -775.570768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.570768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.946704 (E_RNA) where: Base-Base interactions energy: -550.858 where: short stacking energy: -219.114 Base-Backbone interact. energy: -1.848 local terms energy: -231.240099 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -761.085928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.085928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.784048 (E_RNA) where: Base-Base interactions energy: -544.175 where: short stacking energy: -212.592 Base-Backbone interact. energy: -0.809 local terms energy: -221.799760 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -55.736 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -736.675806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.675806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.395174 (E_RNA) where: Base-Base interactions energy: -521.784 where: short stacking energy: -213.647 Base-Backbone interact. energy: 2.792 local terms energy: -222.402222 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -706.561275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.561275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.605223 (E_RNA) where: Base-Base interactions energy: -512.415 where: short stacking energy: -205.489 Base-Backbone interact. energy: 1.098 local terms energy: -201.287850 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -721.008599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.008599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.733389 (E_RNA) where: Base-Base interactions energy: -520.041 where: short stacking energy: -210.104 Base-Backbone interact. energy: -0.057 local terms energy: -201.634905 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -670.408015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.408015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.323307 (E_RNA) where: Base-Base interactions energy: -474.931 where: short stacking energy: -177.915 Base-Backbone interact. energy: 1.035 local terms energy: -203.427351 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -651.540035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.540035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.417928 (E_RNA) where: Base-Base interactions energy: -478.801 where: short stacking energy: -181.342 Base-Backbone interact. energy: -0.623 local terms energy: -177.994371 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -864.886965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.886965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.832803 (E_RNA) where: Base-Base interactions energy: -609.442 where: short stacking energy: -245.544 Base-Backbone interact. energy: -0.863 local terms energy: -261.527659 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -72.131 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -842.118516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.118516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.581832 (E_RNA) where: Base-Base interactions energy: -594.660 where: short stacking energy: -233.006 Base-Backbone interact. energy: 1.234 local terms energy: -254.155255 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -806.523701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.523701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.505557 (E_RNA) where: Base-Base interactions energy: -578.348 where: short stacking energy: -229.831 Base-Backbone interact. energy: -0.779 local terms energy: -235.378372 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -784.584198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.584198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.088077 (E_RNA) where: Base-Base interactions energy: -556.815 where: short stacking energy: -231.766 Base-Backbone interact. energy: -0.912 local terms energy: -236.361803 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -63.463 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -760.454053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.454053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.392543 (E_RNA) where: Base-Base interactions energy: -560.647 where: short stacking energy: -215.923 Base-Backbone interact. energy: -0.464 local terms energy: -201.281361 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -711.278779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.278779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.451361 (E_RNA) where: Base-Base interactions energy: -520.121 where: short stacking energy: -211.770 Base-Backbone interact. energy: 1.562 local terms energy: -202.891934 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -727.354892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.354892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.734342 (E_RNA) where: Base-Base interactions energy: -512.151 where: short stacking energy: -203.396 Base-Backbone interact. energy: -0.320 local terms energy: -219.263647 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -717.889386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.889386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.347374 (E_RNA) where: Base-Base interactions energy: -509.536 where: short stacking energy: -201.679 Base-Backbone interact. energy: -0.761 local terms energy: -208.049999 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -671.037835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.037835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.786813 (E_RNA) where: Base-Base interactions energy: -486.696 where: short stacking energy: -200.972 Base-Backbone interact. energy: -0.978 local terms energy: -192.112493 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 8.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -635.176006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.176006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.028563 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.726 local terms energy: -194.066015 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -867.801513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.801513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.857000 (E_RNA) where: Base-Base interactions energy: -623.844 where: short stacking energy: -257.390 Base-Backbone interact. energy: -0.091 local terms energy: -255.921512 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: 12.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -828.211617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.211617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.157498 (E_RNA) where: Base-Base interactions energy: -573.929 where: short stacking energy: -227.962 Base-Backbone interact. energy: -1.000 local terms energy: -261.228537 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -71.123 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -794.199939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.199939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.636112 (E_RNA) where: Base-Base interactions energy: -580.977 where: short stacking energy: -231.118 Base-Backbone interact. energy: 1.267 local terms energy: -223.926692 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -804.389970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.389970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.351699 (E_RNA) where: Base-Base interactions energy: -574.676 where: short stacking energy: -248.721 Base-Backbone interact. energy: -0.524 local terms energy: -237.152454 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -71.186 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -726.831966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.831966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.419252 (E_RNA) where: Base-Base interactions energy: -514.787 where: short stacking energy: -188.386 Base-Backbone interact. energy: -0.970 local terms energy: -214.661723 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -757.913151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.913151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.167308 (E_RNA) where: Base-Base interactions energy: -539.615 where: short stacking energy: -206.363 Base-Backbone interact. energy: -0.848 local terms energy: -218.704716 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -702.090186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.090186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.201718 (E_RNA) where: Base-Base interactions energy: -493.684 where: short stacking energy: -200.440 Base-Backbone interact. energy: 0.411 local terms energy: -210.929116 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -703.556042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.556042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.773193 (E_RNA) where: Base-Base interactions energy: -492.586 where: short stacking energy: -187.144 Base-Backbone interact. energy: -0.900 local terms energy: -210.287494 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -663.741762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.741762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.457318 (E_RNA) where: Base-Base interactions energy: -464.822 where: short stacking energy: -185.711 Base-Backbone interact. energy: 1.900 local terms energy: -207.535803 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -658.887150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.887150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.681774 (E_RNA) where: Base-Base interactions energy: -480.991 where: short stacking energy: -173.624 Base-Backbone interact. energy: -1.302 local terms energy: -186.388788 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -885.847151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.847151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.751830 (E_RNA) where: Base-Base interactions energy: -631.356 where: short stacking energy: -270.405 Base-Backbone interact. energy: -0.058 local terms energy: -266.337958 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: 11.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -834.931531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.931531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.031996 (E_RNA) where: Base-Base interactions energy: -593.968 where: short stacking energy: -249.933 Base-Backbone interact. energy: -0.506 local terms energy: -246.558432 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -800.561058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.561058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.843031 (E_RNA) where: Base-Base interactions energy: -560.162 where: short stacking energy: -223.019 Base-Backbone interact. energy: 0.427 local terms energy: -248.107780 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -794.229578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.229578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.293807 (E_RNA) where: Base-Base interactions energy: -585.431 where: short stacking energy: -234.627 Base-Backbone interact. energy: -0.474 local terms energy: -218.389402 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -62.041 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -735.966795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.966795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.324938 (E_RNA) where: Base-Base interactions energy: -529.497 where: short stacking energy: -198.234 Base-Backbone interact. energy: -1.518 local terms energy: -207.310181 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -753.619785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.619785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.711223 (E_RNA) where: Base-Base interactions energy: -543.240 where: short stacking energy: -200.290 Base-Backbone interact. energy: -1.958 local terms energy: -213.513511 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -718.556836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.556836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.515693 (E_RNA) where: Base-Base interactions energy: -517.820 where: short stacking energy: -200.074 Base-Backbone interact. energy: 0.159 local terms energy: -203.854919 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -719.676360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.676360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.635169 (E_RNA) where: Base-Base interactions energy: -508.106 where: short stacking energy: -199.571 Base-Backbone interact. energy: -1.564 local terms energy: -211.965532 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -660.490790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.490790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.056688 (E_RNA) where: Base-Base interactions energy: -472.693 where: short stacking energy: -181.567 Base-Backbone interact. energy: -0.425 local terms energy: -195.938598 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -635.587872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.587872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.418327 (E_RNA) where: Base-Base interactions energy: -459.174 where: short stacking energy: -178.907 Base-Backbone interact. energy: -0.653 local terms energy: -188.591650 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 12.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -876.731830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.731830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.412968 (E_RNA) where: Base-Base interactions energy: -623.975 where: short stacking energy: -258.758 Base-Backbone interact. energy: -0.711 local terms energy: -257.726497 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -75.905 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -847.620713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.620713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.626030 (E_RNA) where: Base-Base interactions energy: -599.550 where: short stacking energy: -253.485 Base-Backbone interact. energy: -0.758 local terms energy: -257.317608 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -71.718 Dist. restrs. and SS energy: 10.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -806.351706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.351706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.163543 (E_RNA) where: Base-Base interactions energy: -567.459 where: short stacking energy: -254.329 Base-Backbone interact. energy: 1.024 local terms energy: -251.728137 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: 11.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -795.423828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.423828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.765314 (E_RNA) where: Base-Base interactions energy: -582.406 where: short stacking energy: -227.170 Base-Backbone interact. energy: 0.882 local terms energy: -219.241251 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -752.650329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.650329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.742164 (E_RNA) where: Base-Base interactions energy: -531.404 where: short stacking energy: -204.684 Base-Backbone interact. energy: -1.248 local terms energy: -221.090152 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -740.927479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.927479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.649181 (E_RNA) where: Base-Base interactions energy: -527.484 where: short stacking energy: -186.177 Base-Backbone interact. energy: -1.939 local terms energy: -212.226035 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -714.865783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.865783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.987401 (E_RNA) where: Base-Base interactions energy: -507.588 where: short stacking energy: -192.215 Base-Backbone interact. energy: 1.371 local terms energy: -210.770009 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -715.800872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.800872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.142007 (E_RNA) where: Base-Base interactions energy: -507.038 where: short stacking energy: -192.661 Base-Backbone interact. energy: 0.717 local terms energy: -210.820759 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -654.078569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.078569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.501757 (E_RNA) where: Base-Base interactions energy: -476.408 where: short stacking energy: -189.938 Base-Backbone interact. energy: 0.836 local terms energy: -194.929409 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: 16.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -652.016116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.016116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.048713 (E_RNA) where: Base-Base interactions energy: -463.265 where: short stacking energy: -170.862 Base-Backbone interact. energy: -1.651 local terms energy: -189.132325 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -864.624772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.624772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.101445 (E_RNA) where: Base-Base interactions energy: -627.247 where: short stacking energy: -267.344 Base-Backbone interact. energy: -0.923 local terms energy: -242.931791 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -71.385 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -863.093817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.093817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.325647 (E_RNA) where: Base-Base interactions energy: -626.488 where: short stacking energy: -250.471 Base-Backbone interact. energy: -1.531 local terms energy: -247.307220 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: 12.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -832.704549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.704549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.670921 (E_RNA) where: Base-Base interactions energy: -590.182 where: short stacking energy: -250.074 Base-Backbone interact. energy: 0.276 local terms energy: -248.764778 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -790.600262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.600262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.820209 (E_RNA) where: Base-Base interactions energy: -558.265 where: short stacking energy: -229.043 Base-Backbone interact. energy: 0.133 local terms energy: -241.688350 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -764.500720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.500720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.488796 (E_RNA) where: Base-Base interactions energy: -548.489 where: short stacking energy: -201.339 Base-Backbone interact. energy: -0.950 local terms energy: -218.050062 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 2.988 (S_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: 47 Temperature: 1.150000 Total energy: -762.589921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.589921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.366667 (E_RNA) where: Base-Base interactions energy: -541.582 where: short stacking energy: -198.807 Base-Backbone interact. energy: -0.901 local terms energy: -221.883982 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -716.831369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.831369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.238808 (E_RNA) where: Base-Base interactions energy: -517.046 where: short stacking energy: -199.698 Base-Backbone interact. energy: -1.019 local terms energy: -203.173835 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -737.842973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.842973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.533520 (E_RNA) where: Base-Base interactions energy: -520.259 where: short stacking energy: -206.900 Base-Backbone interact. energy: -1.024 local terms energy: -217.251152 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -663.058970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.058970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.763966 (E_RNA) where: Base-Base interactions energy: -481.483 where: short stacking energy: -178.973 Base-Backbone interact. energy: -0.629 local terms energy: -192.651805 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 11.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -603.800116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.191204 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -164.559 Base-Backbone interact. energy: 0.163 local terms energy: -200.908042 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -863.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.453526 (E_RNA) where: Base-Base interactions energy: -601.873 where: short stacking energy: -235.558 Base-Backbone interact. energy: -1.089 local terms energy: -264.491355 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -823.285559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.285559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.980977 (E_RNA) where: Base-Base interactions energy: -593.094 where: short stacking energy: -240.815 Base-Backbone interact. energy: -0.193 local terms energy: -241.693947 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: 11.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -813.691797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.691797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.387972 (E_RNA) where: Base-Base interactions energy: -591.378 where: short stacking energy: -228.801 Base-Backbone interact. energy: -1.114 local terms energy: -230.895219 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -820.921556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.921556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.864319 (E_RNA) where: Base-Base interactions energy: -579.152 where: short stacking energy: -257.047 Base-Backbone interact. energy: -0.263 local terms energy: -248.449737 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -764.728747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.728747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.010530 (E_RNA) where: Base-Base interactions energy: -555.118 where: short stacking energy: -218.528 Base-Backbone interact. energy: 0.344 local terms energy: -213.237030 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -740.196599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.196599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.237713 (E_RNA) where: Base-Base interactions energy: -537.113 where: short stacking energy: -206.361 Base-Backbone interact. energy: -0.070 local terms energy: -207.055055 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -743.108709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.108709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.676178 (E_RNA) where: Base-Base interactions energy: -540.640 where: short stacking energy: -210.774 Base-Backbone interact. energy: 1.025 local terms energy: -204.060889 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -713.214595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.214595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.756491 (E_RNA) where: Base-Base interactions energy: -536.381 where: short stacking energy: -214.177 Base-Backbone interact. energy: 7.817 local terms energy: -188.193206 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -625.953318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.953318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.035864 (E_RNA) where: Base-Base interactions energy: -451.615 where: short stacking energy: -185.712 Base-Backbone interact. energy: -0.957 local terms energy: -185.463789 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 12.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -633.516094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.516094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.066726 (E_RNA) where: Base-Base interactions energy: -453.908 where: short stacking energy: -181.535 Base-Backbone interact. energy: -0.275 local terms energy: -194.883633 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 15.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -878.117845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.117845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.581537 (E_RNA) where: Base-Base interactions energy: -624.137 where: short stacking energy: -259.192 Base-Backbone interact. energy: 0.067 local terms energy: -261.511659 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -71.886 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -823.649347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.649347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.265887 (E_RNA) where: Base-Base interactions energy: -587.810 where: short stacking energy: -241.990 Base-Backbone interact. energy: -0.340 local terms energy: -244.116059 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -808.004558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.004558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.513915 (E_RNA) where: Base-Base interactions energy: -579.931 where: short stacking energy: -229.149 Base-Backbone interact. energy: -1.988 local terms energy: -235.594424 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -59.726 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -814.538735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.538735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.406640 (E_RNA) where: Base-Base interactions energy: -587.594 where: short stacking energy: -246.236 Base-Backbone interact. energy: 2.037 local terms energy: -234.849880 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -790.290952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.290952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.667393 (E_RNA) where: Base-Base interactions energy: -560.843 where: short stacking energy: -226.085 Base-Backbone interact. energy: -1.626 local terms energy: -231.198624 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -754.968013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.968013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.498283 (E_RNA) where: Base-Base interactions energy: -533.489 where: short stacking energy: -207.955 Base-Backbone interact. energy: -1.754 local terms energy: -220.255547 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -723.631744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.631744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.168692 (E_RNA) where: Base-Base interactions energy: -515.260 where: short stacking energy: -196.138 Base-Backbone interact. energy: -1.406 local terms energy: -216.502963 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -58.353 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -702.564479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.564479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.301712 (E_RNA) where: Base-Base interactions energy: -499.961 where: short stacking energy: -195.996 Base-Backbone interact. energy: 0.218 local terms energy: -207.558629 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -634.798641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.798641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.668405 (E_RNA) where: Base-Base interactions energy: -445.525 where: short stacking energy: -185.935 Base-Backbone interact. energy: 0.864 local terms energy: -200.007708 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -638.877507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.877507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.120208 (E_RNA) where: Base-Base interactions energy: -449.653 where: short stacking energy: -173.450 Base-Backbone interact. energy: 0.389 local terms energy: -196.855869 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -871.544632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.544632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.056880 (E_RNA) where: Base-Base interactions energy: -623.892 where: short stacking energy: -256.209 Base-Backbone interact. energy: -0.585 local terms energy: -253.579667 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -71.726 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -828.600424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.600424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.004176 (E_RNA) where: Base-Base interactions energy: -592.109 where: short stacking energy: -236.861 Base-Backbone interact. energy: -0.312 local terms energy: -242.583481 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -64.334 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -825.326661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.326661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.713567 (E_RNA) where: Base-Base interactions energy: -585.064 where: short stacking energy: -225.752 Base-Backbone interact. energy: -0.607 local terms energy: -245.042501 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -803.151958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.151958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.776976 (E_RNA) where: Base-Base interactions energy: -575.646 where: short stacking energy: -231.233 Base-Backbone interact. energy: -1.994 local terms energy: -237.136666 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -766.838794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.838794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.112319 (E_RNA) where: Base-Base interactions energy: -557.833 where: short stacking energy: -207.134 Base-Backbone interact. energy: -2.541 local terms energy: -213.738185 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -57.419 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -767.723082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.723082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.580253 (E_RNA) where: Base-Base interactions energy: -546.304 where: short stacking energy: -221.413 Base-Backbone interact. energy: -0.075 local terms energy: -222.201530 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -66.543 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -723.832167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.832167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.596147 (E_RNA) where: Base-Base interactions energy: -522.952 where: short stacking energy: -193.627 Base-Backbone interact. energy: -0.710 local terms energy: -204.933638 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -704.057974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.057974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.143248 (E_RNA) where: Base-Base interactions energy: -502.494 where: short stacking energy: -200.763 Base-Backbone interact. energy: -1.233 local terms energy: -202.416571 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -647.359270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.359270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.265585 (E_RNA) where: Base-Base interactions energy: -472.823 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.311 local terms energy: -183.131572 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -625.968234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.968234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.793525 (E_RNA) where: Base-Base interactions energy: -443.117 where: short stacking energy: -175.702 Base-Backbone interact. energy: -0.107 local terms energy: -188.570306 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -864.774873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.774873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.141045 (E_RNA) where: Base-Base interactions energy: -625.966 where: short stacking energy: -262.184 Base-Backbone interact. energy: -1.409 local terms energy: -244.766191 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -863.543502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.543502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.636168 (E_RNA) where: Base-Base interactions energy: -626.792 where: short stacking energy: -264.800 Base-Backbone interact. energy: -1.265 local terms energy: -245.579819 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -74.391 Dist. restrs. and SS energy: 10.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -825.483215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.483215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.875437 (E_RNA) where: Base-Base interactions energy: -593.737 where: short stacking energy: -244.886 Base-Backbone interact. energy: 0.150 local terms energy: -235.288338 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -780.621651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.621651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.174430 (E_RNA) where: Base-Base interactions energy: -564.622 where: short stacking energy: -225.635 Base-Backbone interact. energy: -0.990 local terms energy: -221.562388 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -781.050421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.050421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.957328 (E_RNA) where: Base-Base interactions energy: -558.746 where: short stacking energy: -223.206 Base-Backbone interact. energy: -2.481 local terms energy: -232.730016 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -748.653663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.653663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.168141 (E_RNA) where: Base-Base interactions energy: -536.424 where: short stacking energy: -202.916 Base-Backbone interact. energy: 0.103 local terms energy: -213.846666 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -718.439704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.439704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.207003 (E_RNA) where: Base-Base interactions energy: -510.707 where: short stacking energy: -192.670 Base-Backbone interact. energy: 0.446 local terms energy: -213.946185 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -721.911463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.911463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.055441 (E_RNA) where: Base-Base interactions energy: -527.148 where: short stacking energy: -215.677 Base-Backbone interact. energy: -0.058 local terms energy: -198.849970 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -670.721223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.721223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.793174 (E_RNA) where: Base-Base interactions energy: -482.571 where: short stacking energy: -190.447 Base-Backbone interact. energy: -0.102 local terms energy: -201.119442 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 13.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -603.862580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.862580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.205827 (E_RNA) where: Base-Base interactions energy: -447.174 where: short stacking energy: -168.095 Base-Backbone interact. energy: -1.578 local terms energy: -160.453762 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -868.462680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.462680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.601101 (E_RNA) where: Base-Base interactions energy: -616.074 where: short stacking energy: -263.607 Base-Backbone interact. energy: 2.808 local terms energy: -260.335148 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -71.471 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -844.326743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.326743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.781247 (E_RNA) where: Base-Base interactions energy: -613.150 where: short stacking energy: -264.751 Base-Backbone interact. energy: -0.520 local terms energy: -244.111239 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -74.891 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -810.877080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.877080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.415005 (E_RNA) where: Base-Base interactions energy: -567.199 where: short stacking energy: -239.916 Base-Backbone interact. energy: -2.308 local terms energy: -246.908455 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -783.326955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.326955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.961320 (E_RNA) where: Base-Base interactions energy: -562.229 where: short stacking energy: -227.676 Base-Backbone interact. energy: -0.946 local terms energy: -226.787156 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -760.003240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.003240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.022529 (E_RNA) where: Base-Base interactions energy: -530.591 where: short stacking energy: -214.130 Base-Backbone interact. energy: -0.649 local terms energy: -243.782943 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 15.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -766.176833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.176833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.146717 (E_RNA) where: Base-Base interactions energy: -540.759 where: short stacking energy: -212.626 Base-Backbone interact. energy: -0.548 local terms energy: -225.840308 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -729.519648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.519648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.265469 (E_RNA) where: Base-Base interactions energy: -520.163 where: short stacking energy: -200.939 Base-Backbone interact. energy: 0.123 local terms energy: -211.225684 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -706.617820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.617820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.166900 (E_RNA) where: Base-Base interactions energy: -512.199 where: short stacking energy: -200.764 Base-Backbone interact. energy: -2.595 local terms energy: -194.372232 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -651.927123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.927123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.306449 (E_RNA) where: Base-Base interactions energy: -472.788 where: short stacking energy: -177.804 Base-Backbone interact. energy: -0.764 local terms energy: -189.755075 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -594.585012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.744380 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.666 local terms energy: -191.810789 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 14.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -882.415017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.415017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.000325 (E_RNA) where: Base-Base interactions energy: -622.760 where: short stacking energy: -262.316 Base-Backbone interact. energy: 0.045 local terms energy: -265.285700 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -862.128177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.128177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.878141 (E_RNA) where: Base-Base interactions energy: -610.107 where: short stacking energy: -245.780 Base-Backbone interact. energy: -1.464 local terms energy: -260.307511 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -812.645588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.645588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.152863 (E_RNA) where: Base-Base interactions energy: -572.096 where: short stacking energy: -226.024 Base-Backbone interact. energy: -0.784 local terms energy: -240.273228 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -59.157 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -779.339141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.339141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.417140 (E_RNA) where: Base-Base interactions energy: -552.279 where: short stacking energy: -222.988 Base-Backbone interact. energy: 0.368 local terms energy: -228.505701 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -769.489441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.489441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.854739 (E_RNA) where: Base-Base interactions energy: -546.413 where: short stacking energy: -217.157 Base-Backbone interact. energy: 0.079 local terms energy: -229.521503 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -757.890028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.890028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.343577 (E_RNA) where: Base-Base interactions energy: -557.385 where: short stacking energy: -218.319 Base-Backbone interact. energy: 5.902 local terms energy: -218.860361 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 12.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -747.376882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.376882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.669398 (E_RNA) where: Base-Base interactions energy: -540.578 where: short stacking energy: -222.893 Base-Backbone interact. energy: 3.018 local terms energy: -211.109657 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -716.530015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.530015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.032930 (E_RNA) where: Base-Base interactions energy: -517.973 where: short stacking energy: -213.188 Base-Backbone interact. energy: 4.717 local terms energy: -204.776997 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -657.191975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.191975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.362459 (E_RNA) where: Base-Base interactions energy: -469.793 where: short stacking energy: -187.491 Base-Backbone interact. energy: 0.526 local terms energy: -199.095715 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 11.170 (S_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: 53 Temperature: 1.350000 Total energy: -616.521440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.521440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.727532 (E_RNA) where: Base-Base interactions energy: -444.236 where: short stacking energy: -177.680 Base-Backbone interact. energy: 2.479 local terms energy: -180.969937 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -868.635892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.635892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.770295 (E_RNA) where: Base-Base interactions energy: -626.072 where: short stacking energy: -257.198 Base-Backbone interact. energy: -0.786 local terms energy: -249.912418 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -840.192040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.192040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.434088 (E_RNA) where: Base-Base interactions energy: -598.097 where: short stacking energy: -244.109 Base-Backbone interact. energy: -1.552 local terms energy: -247.785361 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -70.470 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -780.355122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.355122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.716668 (E_RNA) where: Base-Base interactions energy: -549.618 where: short stacking energy: -221.949 Base-Backbone interact. energy: -0.877 local terms energy: -231.221646 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -787.981801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.981801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.581779 (E_RNA) where: Base-Base interactions energy: -559.572 where: short stacking energy: -215.826 Base-Backbone interact. energy: -1.561 local terms energy: -227.449008 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -783.317451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.317451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.907677 (E_RNA) where: Base-Base interactions energy: -568.385 where: short stacking energy: -221.062 Base-Backbone interact. energy: -0.703 local terms energy: -220.819436 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -56.934 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -750.254512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.254512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.530065 (E_RNA) where: Base-Base interactions energy: -532.032 where: short stacking energy: -215.281 Base-Backbone interact. energy: 0.869 local terms energy: -228.366336 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -737.581446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.581446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.045252 (E_RNA) where: Base-Base interactions energy: -528.442 where: short stacking energy: -217.158 Base-Backbone interact. energy: 1.760 local terms energy: -212.362988 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -683.797714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.797714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.630940 (E_RNA) where: Base-Base interactions energy: -488.840 where: short stacking energy: -191.519 Base-Backbone interact. energy: -2.275 local terms energy: -197.515210 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -53.665 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -643.854256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.854256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.665770 (E_RNA) where: Base-Base interactions energy: -450.988 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.746 local terms energy: -204.931992 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 12.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -601.721029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.721029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.948549 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -168.985 Base-Backbone interact. energy: 0.387 local terms energy: -168.027695 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -871.970191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.970191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.023396 (E_RNA) where: Base-Base interactions energy: -621.127 where: short stacking energy: -248.475 Base-Backbone interact. energy: -0.188 local terms energy: -260.707572 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -849.319560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.319560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.268455 (E_RNA) where: Base-Base interactions energy: -591.983 where: short stacking energy: -244.920 Base-Backbone interact. energy: -0.880 local terms energy: -265.404519 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -76.217 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -795.133538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.133538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.464258 (E_RNA) where: Base-Base interactions energy: -564.939 where: short stacking energy: -219.180 Base-Backbone interact. energy: -1.141 local terms energy: -229.383660 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -818.224638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.224638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.837603 (E_RNA) where: Base-Base interactions energy: -569.325 where: short stacking energy: -231.312 Base-Backbone interact. energy: -1.521 local terms energy: -247.991568 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -786.344462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.344462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.021177 (E_RNA) where: Base-Base interactions energy: -558.418 where: short stacking energy: -215.135 Base-Backbone interact. energy: 0.540 local terms energy: -236.142664 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -747.574865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.574865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.027447 (E_RNA) where: Base-Base interactions energy: -532.096 where: short stacking energy: -197.052 Base-Backbone interact. energy: -0.335 local terms energy: -215.597018 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -732.674237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.674237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.053010 (E_RNA) where: Base-Base interactions energy: -528.565 where: short stacking energy: -235.531 Base-Backbone interact. energy: -1.231 local terms energy: -211.256719 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -66.308 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -711.299713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.299713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.296972 (E_RNA) where: Base-Base interactions energy: -495.351 where: short stacking energy: -201.956 Base-Backbone interact. energy: -0.309 local terms energy: -218.636955 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -671.427957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.427957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.156713 (E_RNA) where: Base-Base interactions energy: -466.952 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.569 local terms energy: -210.635161 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -632.622546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.622546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.613131 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -193.362 Base-Backbone interact. energy: 1.153 local terms energy: -204.788353 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: 11.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -868.033376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.033376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.054104 (E_RNA) where: Base-Base interactions energy: -618.382 where: short stacking energy: -251.862 Base-Backbone interact. energy: -0.510 local terms energy: -255.162402 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -857.628111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.628111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.405334 (E_RNA) where: Base-Base interactions energy: -607.667 where: short stacking energy: -243.989 Base-Backbone interact. energy: -1.629 local terms energy: -255.109622 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -71.875 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -830.992172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.992172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.574668 (E_RNA) where: Base-Base interactions energy: -589.804 where: short stacking energy: -246.150 Base-Backbone interact. energy: -0.341 local terms energy: -241.430423 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -774.644577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.644577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.323890 (E_RNA) where: Base-Base interactions energy: -552.564 where: short stacking energy: -216.328 Base-Backbone interact. energy: -1.246 local terms energy: -221.513905 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -755.532373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.532373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.793216 (E_RNA) where: Base-Base interactions energy: -547.015 where: short stacking energy: -208.298 Base-Backbone interact. energy: 0.202 local terms energy: -208.979819 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -758.860928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.860928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.029165 (E_RNA) where: Base-Base interactions energy: -544.726 where: short stacking energy: -224.705 Base-Backbone interact. energy: -0.837 local terms energy: -221.466170 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 8.168 (S_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: 56 Temperature: 1.200000 Total energy: -719.223156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.223156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.332653 (E_RNA) where: Base-Base interactions energy: -512.825 where: short stacking energy: -194.998 Base-Backbone interact. energy: 0.261 local terms energy: -211.768621 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -724.836015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.836015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.885935 (E_RNA) where: Base-Base interactions energy: -533.508 where: short stacking energy: -209.759 Base-Backbone interact. energy: -0.652 local terms energy: -201.726235 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -656.582722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.582722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.146014 (E_RNA) where: Base-Base interactions energy: -450.857 where: short stacking energy: -179.797 Base-Backbone interact. energy: -0.091 local terms energy: -213.198214 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -677.606167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.606167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.590978 (E_RNA) where: Base-Base interactions energy: -495.508 where: short stacking energy: -205.555 Base-Backbone interact. energy: 0.221 local terms energy: -194.303670 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -871.363813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.363813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.075083 (E_RNA) where: Base-Base interactions energy: -620.908 where: short stacking energy: -265.198 Base-Backbone interact. energy: -0.900 local terms energy: -256.267756 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -75.345 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -865.991605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.991605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.646685 (E_RNA) where: Base-Base interactions energy: -613.862 where: short stacking energy: -262.095 Base-Backbone interact. energy: -0.076 local terms energy: -258.708948 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -788.500644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.500644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.500129 (E_RNA) where: Base-Base interactions energy: -559.112 where: short stacking energy: -225.405 Base-Backbone interact. energy: -1.295 local terms energy: -230.092849 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -779.570772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.570772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.067768 (E_RNA) where: Base-Base interactions energy: -555.211 where: short stacking energy: -216.710 Base-Backbone interact. energy: -1.579 local terms energy: -223.277769 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -755.593943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.593943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.678267 (E_RNA) where: Base-Base interactions energy: -540.297 where: short stacking energy: -215.557 Base-Backbone interact. energy: -0.727 local terms energy: -215.654533 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -743.208901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.208901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.030178 (E_RNA) where: Base-Base interactions energy: -546.436 where: short stacking energy: -216.477 Base-Backbone interact. energy: 0.322 local terms energy: -202.915287 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -731.913895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.913895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.402566 (E_RNA) where: Base-Base interactions energy: -543.116 where: short stacking energy: -210.582 Base-Backbone interact. energy: 2.866 local terms energy: -201.152518 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -720.734201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.734201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.455039 (E_RNA) where: Base-Base interactions energy: -530.112 where: short stacking energy: -220.492 Base-Backbone interact. energy: -0.891 local terms energy: -197.452599 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -609.134941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.580443 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.863 local terms energy: -185.565464 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -666.125900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.125900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.946977 (E_RNA) where: Base-Base interactions energy: -495.063 where: short stacking energy: -202.331 Base-Backbone interact. energy: -1.097 local terms energy: -179.787281 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -872.736957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.736957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.812233 (E_RNA) where: Base-Base interactions energy: -614.904 where: short stacking energy: -251.936 Base-Backbone interact. energy: -1.045 local terms energy: -261.863345 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -75.311 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -866.040554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.040554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.597155 (E_RNA) where: Base-Base interactions energy: -608.889 where: short stacking energy: -260.762 Base-Backbone interact. energy: -1.450 local terms energy: -262.257901 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -77.041 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -785.516887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.516887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.068357 (E_RNA) where: Base-Base interactions energy: -566.035 where: short stacking energy: -224.287 Base-Backbone interact. energy: -1.228 local terms energy: -218.806275 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -782.471543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.471543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.221543 (E_RNA) where: Base-Base interactions energy: -562.719 where: short stacking energy: -228.343 Base-Backbone interact. energy: -0.546 local terms energy: -220.956564 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -745.673065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.673065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.321272 (E_RNA) where: Base-Base interactions energy: -535.456 where: short stacking energy: -212.644 Base-Backbone interact. energy: -1.563 local terms energy: -212.302322 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -738.617611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.617611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.312254 (E_RNA) where: Base-Base interactions energy: -519.697 where: short stacking energy: -199.103 Base-Backbone interact. energy: -2.207 local terms energy: -219.408382 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -759.941904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.941904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.335732 (E_RNA) where: Base-Base interactions energy: -534.627 where: short stacking energy: -213.129 Base-Backbone interact. energy: 1.370 local terms energy: -235.079295 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -718.161544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.161544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.438727 (E_RNA) where: Base-Base interactions energy: -519.664 where: short stacking energy: -208.379 Base-Backbone interact. energy: -1.149 local terms energy: -205.626260 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -669.069044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.069044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.361475 (E_RNA) where: Base-Base interactions energy: -483.938 where: short stacking energy: -180.379 Base-Backbone interact. energy: 1.822 local terms energy: -194.245410 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -652.994465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.994465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.934083 (E_RNA) where: Base-Base interactions energy: -478.260 where: short stacking energy: -182.400 Base-Backbone interact. energy: 2.252 local terms energy: -180.926003 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -877.713322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.713322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.521580 (E_RNA) where: Base-Base interactions energy: -617.003 where: short stacking energy: -256.492 Base-Backbone interact. energy: -0.754 local terms energy: -266.764467 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -877.411927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.411927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.469309 (E_RNA) where: Base-Base interactions energy: -619.123 where: short stacking energy: -252.005 Base-Backbone interact. energy: -0.227 local terms energy: -264.119580 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -75.056 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -786.995148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.995148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.773598 (E_RNA) where: Base-Base interactions energy: -553.309 where: short stacking energy: -210.621 Base-Backbone interact. energy: -1.375 local terms energy: -233.089558 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -788.527396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.527396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.219734 (E_RNA) where: Base-Base interactions energy: -553.564 where: short stacking energy: -234.443 Base-Backbone interact. energy: -0.705 local terms energy: -239.950851 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -753.308231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.308231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.184924 (E_RNA) where: Base-Base interactions energy: -544.030 where: short stacking energy: -216.907 Base-Backbone interact. energy: -1.811 local terms energy: -220.343425 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 12.877 (S_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: 59 Temperature: 1.150000 Total energy: -773.821460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.821460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.343163 (E_RNA) where: Base-Base interactions energy: -559.604 where: short stacking energy: -226.688 Base-Backbone interact. energy: -0.739 local terms energy: -223.999953 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -717.119473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.119473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.116627 (E_RNA) where: Base-Base interactions energy: -518.096 where: short stacking energy: -189.658 Base-Backbone interact. energy: -0.179 local terms energy: -199.840997 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -682.984468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.984468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.243222 (E_RNA) where: Base-Base interactions energy: -488.192 where: short stacking energy: -193.584 Base-Backbone interact. energy: -1.054 local terms energy: -203.997410 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -699.043204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.043204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.769340 (E_RNA) where: Base-Base interactions energy: -520.848 where: short stacking energy: -209.314 Base-Backbone interact. energy: -0.693 local terms energy: -187.228403 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -635.047862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.047862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.942339 (E_RNA) where: Base-Base interactions energy: -461.732 where: short stacking energy: -183.388 Base-Backbone interact. energy: 3.395 local terms energy: -181.605726 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -883.491438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.491438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.439780 (E_RNA) where: Base-Base interactions energy: -622.715 where: short stacking energy: -251.709 Base-Backbone interact. energy: -1.057 local terms energy: -266.667637 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -74.783 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -854.297733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.297733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.081741 (E_RNA) where: Base-Base interactions energy: -608.531 where: short stacking energy: -241.973 Base-Backbone interact. energy: -0.878 local terms energy: -250.672152 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -72.320 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -836.842883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.842883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.202822 (E_RNA) where: Base-Base interactions energy: -607.748 where: short stacking energy: -230.797 Base-Backbone interact. energy: -0.822 local terms energy: -228.633349 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -792.374836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.374836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.236261 (E_RNA) where: Base-Base interactions energy: -561.229 where: short stacking energy: -211.433 Base-Backbone interact. energy: 2.914 local terms energy: -234.920501 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -792.355790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.355790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.041446 (E_RNA) where: Base-Base interactions energy: -552.353 where: short stacking energy: -232.908 Base-Backbone interact. energy: -0.564 local terms energy: -251.124208 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: 11.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -736.435699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.435699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.925302 (E_RNA) where: Base-Base interactions energy: -534.976 where: short stacking energy: -214.516 Base-Backbone interact. energy: -0.332 local terms energy: -214.616864 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 13.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -727.381914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.381914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.153166 (E_RNA) where: Base-Base interactions energy: -511.129 where: short stacking energy: -196.160 Base-Backbone interact. energy: -0.354 local terms energy: -223.670727 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -688.311100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.311100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.192721 (E_RNA) where: Base-Base interactions energy: -508.769 where: short stacking energy: -197.846 Base-Backbone interact. energy: 1.022 local terms energy: -188.446445 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -680.292676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.292676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.340379 (E_RNA) where: Base-Base interactions energy: -480.614 where: short stacking energy: -197.494 Base-Backbone interact. energy: -0.891 local terms energy: -204.835295 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -628.824047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.824047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.949792 (E_RNA) where: Base-Base interactions energy: -456.850 where: short stacking energy: -176.961 Base-Backbone interact. energy: 4.103 local terms energy: -183.202970 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -869.637345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.637345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.056845 (E_RNA) where: Base-Base interactions energy: -620.977 where: short stacking energy: -254.165 Base-Backbone interact. energy: -1.225 local terms energy: -252.854687 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -72.707 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -856.234033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.234033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.956945 (E_RNA) where: Base-Base interactions energy: -616.321 where: short stacking energy: -257.208 Base-Backbone interact. energy: 1.850 local terms energy: -249.485922 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -77.728 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -806.812957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.812957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.353323 (E_RNA) where: Base-Base interactions energy: -557.740 where: short stacking energy: -230.116 Base-Backbone interact. energy: -1.003 local terms energy: -248.610670 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -67.267 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -810.841152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.841152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.227367 (E_RNA) where: Base-Base interactions energy: -576.502 where: short stacking energy: -243.203 Base-Backbone interact. energy: 0.110 local terms energy: -241.835863 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -69.003 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -765.514855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.514855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.504373 (E_RNA) where: Base-Base interactions energy: -548.425 where: short stacking energy: -209.512 Base-Backbone interact. energy: -1.266 local terms energy: -216.813828 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -760.080453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.080453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.451212 (E_RNA) where: Base-Base interactions energy: -555.328 where: short stacking energy: -209.358 Base-Backbone interact. energy: 0.978 local terms energy: -206.102124 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -691.588459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.588459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.159076 (E_RNA) where: Base-Base interactions energy: -481.763 where: short stacking energy: -191.466 Base-Backbone interact. energy: -0.849 local terms energy: -213.546774 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -688.436004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.436004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.881366 (E_RNA) where: Base-Base interactions energy: -485.016 where: short stacking energy: -195.542 Base-Backbone interact. energy: -0.541 local terms energy: -213.324466 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 10.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -687.936073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.936073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.750157 (E_RNA) where: Base-Base interactions energy: -501.288 where: short stacking energy: -199.310 Base-Backbone interact. energy: -1.976 local terms energy: -196.485625 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 11.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -606.875084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.386854 (E_RNA) where: Base-Base interactions energy: -446.123 where: short stacking energy: -172.348 Base-Backbone interact. energy: 0.121 local terms energy: -169.384612 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -870.816051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.816051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.649076 (E_RNA) where: Base-Base interactions energy: -616.931 where: short stacking energy: -237.516 Base-Backbone interact. energy: -0.971 local terms energy: -257.747225 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -855.804267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.804267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.571813 (E_RNA) where: Base-Base interactions energy: -609.861 where: short stacking energy: -239.885 Base-Backbone interact. energy: -0.083 local terms energy: -253.627562 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -829.656079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.656079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.566078 (E_RNA) where: Base-Base interactions energy: -602.857 where: short stacking energy: -242.100 Base-Backbone interact. energy: -0.285 local terms energy: -235.424864 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -785.374612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.374612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.713147 (E_RNA) where: Base-Base interactions energy: -548.165 where: short stacking energy: -222.253 Base-Backbone interact. energy: -1.483 local terms energy: -236.064390 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -772.085663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.085663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.089702 (E_RNA) where: Base-Base interactions energy: -565.244 where: short stacking energy: -220.869 Base-Backbone interact. energy: 2.931 local terms energy: -210.776391 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -764.084896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.084896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.610977 (E_RNA) where: Base-Base interactions energy: -545.315 where: short stacking energy: -211.880 Base-Backbone interact. energy: -1.710 local terms energy: -217.586054 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -713.051886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.051886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.796981 (E_RNA) where: Base-Base interactions energy: -514.699 where: short stacking energy: -194.541 Base-Backbone interact. energy: -0.349 local terms energy: -203.748768 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -691.333987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.333987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.666319 (E_RNA) where: Base-Base interactions energy: -498.041 where: short stacking energy: -195.220 Base-Backbone interact. energy: -0.495 local terms energy: -203.130338 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 10.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -672.203364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.203364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.216182 (E_RNA) where: Base-Base interactions energy: -493.586 where: short stacking energy: -176.569 Base-Backbone interact. energy: -1.226 local terms energy: -181.404741 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -603.224792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.224792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.215389 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -157.625 Base-Backbone interact. energy: -1.014 local terms energy: -190.206474 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -875.136210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.136210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.277636 (E_RNA) where: Base-Base interactions energy: -630.285 where: short stacking energy: -274.380 Base-Backbone interact. energy: -1.504 local terms energy: -249.489180 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -844.956231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.956231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.077737 (E_RNA) where: Base-Base interactions energy: -608.339 where: short stacking energy: -241.840 Base-Backbone interact. energy: -1.397 local terms energy: -243.341330 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -851.829825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.829825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.507928 (E_RNA) where: Base-Base interactions energy: -596.005 where: short stacking energy: -251.925 Base-Backbone interact. energy: -1.044 local terms energy: -262.459131 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -790.351162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.351162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.395977 (E_RNA) where: Base-Base interactions energy: -542.887 where: short stacking energy: -218.467 Base-Backbone interact. energy: -1.231 local terms energy: -247.277806 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -65.721 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -753.729669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.729669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.404384 (E_RNA) where: Base-Base interactions energy: -533.069 where: short stacking energy: -196.372 Base-Backbone interact. energy: 0.473 local terms energy: -221.807904 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -753.192404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.192404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.222482 (E_RNA) where: Base-Base interactions energy: -533.142 where: short stacking energy: -199.738 Base-Backbone interact. energy: -1.100 local terms energy: -219.980337 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -732.822510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.822510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.982146 (E_RNA) where: Base-Base interactions energy: -523.244 where: short stacking energy: -202.326 Base-Backbone interact. energy: -0.936 local terms energy: -213.801741 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -691.901146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.901146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.997689 (E_RNA) where: Base-Base interactions energy: -508.512 where: short stacking energy: -194.032 Base-Backbone interact. energy: 1.592 local terms energy: -191.078366 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -667.493890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.493890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.366540 (E_RNA) where: Base-Base interactions energy: -492.770 where: short stacking energy: -199.948 Base-Backbone interact. energy: 3.026 local terms energy: -185.622730 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -647.123201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.123201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.531336 (E_RNA) where: Base-Base interactions energy: -468.527 where: short stacking energy: -190.372 Base-Backbone interact. energy: 0.577 local terms energy: -189.581087 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 10.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -864.004593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.004593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.691462 (E_RNA) where: Base-Base interactions energy: -611.748 where: short stacking energy: -253.732 Base-Backbone interact. energy: 1.318 local terms energy: -262.261417 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -854.165321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.165321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.443143 (E_RNA) where: Base-Base interactions energy: -597.128 where: short stacking energy: -256.618 Base-Backbone interact. energy: 0.219 local terms energy: -262.533882 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -74.471 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -843.352095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.352095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.631473 (E_RNA) where: Base-Base interactions energy: -608.372 where: short stacking energy: -261.434 Base-Backbone interact. energy: 0.649 local terms energy: -242.908640 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -71.672 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -799.729906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.729906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.243264 (E_RNA) where: Base-Base interactions energy: -577.125 where: short stacking energy: -228.398 Base-Backbone interact. energy: 0.577 local terms energy: -224.694819 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -768.026531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.026531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.740835 (E_RNA) where: Base-Base interactions energy: -559.659 where: short stacking energy: -208.073 Base-Backbone interact. energy: 3.376 local terms energy: -212.458281 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -761.689405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.689405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.019144 (E_RNA) where: Base-Base interactions energy: -562.703 where: short stacking energy: -216.704 Base-Backbone interact. energy: -0.746 local terms energy: -198.569903 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -743.909320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.909320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.750530 (E_RNA) where: Base-Base interactions energy: -518.847 where: short stacking energy: -203.506 Base-Backbone interact. energy: -2.631 local terms energy: -224.272495 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -687.398510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.398510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.307402 (E_RNA) where: Base-Base interactions energy: -498.630 where: short stacking energy: -191.141 Base-Backbone interact. energy: -1.260 local terms energy: -195.417882 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -630.270634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.270634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.126660 (E_RNA) where: Base-Base interactions energy: -459.611 where: short stacking energy: -181.360 Base-Backbone interact. energy: -0.400 local terms energy: -189.116202 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 18.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -635.444053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.444053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.620354 (E_RNA) where: Base-Base interactions energy: -455.907 where: short stacking energy: -182.983 Base-Backbone interact. energy: -0.323 local terms energy: -189.390878 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -872.120969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.120969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.971033 (E_RNA) where: Base-Base interactions energy: -616.763 where: short stacking energy: -257.705 Base-Backbone interact. energy: -0.359 local terms energy: -259.848824 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -73.575 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -853.843610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.843610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.740950 (E_RNA) where: Base-Base interactions energy: -609.340 where: short stacking energy: -244.643 Base-Backbone interact. energy: -0.635 local terms energy: -250.766244 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -73.416 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -841.045115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.045115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.148593 (E_RNA) where: Base-Base interactions energy: -606.842 where: short stacking energy: -249.867 Base-Backbone interact. energy: -1.529 local terms energy: -237.778118 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -71.143 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -809.749765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.749765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.158072 (E_RNA) where: Base-Base interactions energy: -583.518 where: short stacking energy: -226.930 Base-Backbone interact. energy: -0.259 local terms energy: -226.380784 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -63.006 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -754.175547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.175547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.918779 (E_RNA) where: Base-Base interactions energy: -548.391 where: short stacking energy: -214.405 Base-Backbone interact. energy: -1.774 local terms energy: -205.753323 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -748.639560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.639560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.167720 (E_RNA) where: Base-Base interactions energy: -537.282 where: short stacking energy: -217.089 Base-Backbone interact. energy: -1.110 local terms energy: -214.775588 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -753.171331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.171331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.767087 (E_RNA) where: Base-Base interactions energy: -542.912 where: short stacking energy: -206.440 Base-Backbone interact. energy: -0.606 local terms energy: -210.249464 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -685.479791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.479791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.229549 (E_RNA) where: Base-Base interactions energy: -487.872 where: short stacking energy: -192.145 Base-Backbone interact. energy: -0.632 local terms energy: -204.725524 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -643.201602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.201602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.334680 (E_RNA) where: Base-Base interactions energy: -461.681 where: short stacking energy: -180.064 Base-Backbone interact. energy: -0.391 local terms energy: -184.261964 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -642.695433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.695433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.229807 (E_RNA) where: Base-Base interactions energy: -458.629 where: short stacking energy: -176.713 Base-Backbone interact. energy: 1.498 local terms energy: -193.098909 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -861.634542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.634542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.173259 (E_RNA) where: Base-Base interactions energy: -605.151 where: short stacking energy: -246.220 Base-Backbone interact. energy: -0.731 local terms energy: -262.291560 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -75.935 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -858.344920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.344920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.356626 (E_RNA) where: Base-Base interactions energy: -619.809 where: short stacking energy: -261.095 Base-Backbone interact. energy: -0.096 local terms energy: -249.451109 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -76.085 Dist. restrs. and SS energy: 11.012 (S_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: 66 Temperature: 1.000000 Total energy: -822.772711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.772711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.859804 (E_RNA) where: Base-Base interactions energy: -594.207 where: short stacking energy: -230.668 Base-Backbone interact. energy: -1.161 local terms energy: -227.492062 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -831.633690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.633690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.264634 (E_RNA) where: Base-Base interactions energy: -594.054 where: short stacking energy: -245.023 Base-Backbone interact. energy: -1.659 local terms energy: -246.551503 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -757.143704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.143704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.722988 (E_RNA) where: Base-Base interactions energy: -550.715 where: short stacking energy: -197.366 Base-Backbone interact. energy: -2.751 local terms energy: -204.256830 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -756.755007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.755007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.661707 (E_RNA) where: Base-Base interactions energy: -551.912 where: short stacking energy: -211.055 Base-Backbone interact. energy: -0.152 local terms energy: -209.598274 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -756.700161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.700161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.470283 (E_RNA) where: Base-Base interactions energy: -544.251 where: short stacking energy: -217.106 Base-Backbone interact. energy: 3.406 local terms energy: -216.624407 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -68.759 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -713.420654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.420654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.205898 (E_RNA) where: Base-Base interactions energy: -514.013 where: short stacking energy: -211.964 Base-Backbone interact. energy: -0.716 local terms energy: -212.476958 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: 13.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -639.042533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.042533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.049857 (E_RNA) where: Base-Base interactions energy: -450.175 where: short stacking energy: -189.865 Base-Backbone interact. energy: 2.607 local terms energy: -196.481583 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -638.400030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.400030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.828714 (E_RNA) where: Base-Base interactions energy: -455.719 where: short stacking energy: -184.931 Base-Backbone interact. energy: -1.122 local terms energy: -195.987467 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 14.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -856.126934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.126934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.875198 (E_RNA) where: Base-Base interactions energy: -602.331 where: short stacking energy: -254.910 Base-Backbone interact. energy: -1.675 local terms energy: -261.869189 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -76.067 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -810.887292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.887292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.016861 (E_RNA) where: Base-Base interactions energy: -573.612 where: short stacking energy: -217.703 Base-Backbone interact. energy: 1.767 local terms energy: -240.171940 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -853.319922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.319922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.993801 (E_RNA) where: Base-Base interactions energy: -615.655 where: short stacking energy: -248.060 Base-Backbone interact. energy: -1.508 local terms energy: -241.831065 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -833.340453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.340453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.259057 (E_RNA) where: Base-Base interactions energy: -594.356 where: short stacking energy: -259.812 Base-Backbone interact. energy: -2.073 local terms energy: -246.830578 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 9.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -743.625212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.625212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.080291 (E_RNA) where: Base-Base interactions energy: -538.294 where: short stacking energy: -207.349 Base-Backbone interact. energy: -1.644 local terms energy: -208.142012 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -758.722943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.722943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.440629 (E_RNA) where: Base-Base interactions energy: -546.137 where: short stacking energy: -211.688 Base-Backbone interact. energy: 1.635 local terms energy: -214.938972 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -740.416788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.416788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.625543 (E_RNA) where: Base-Base interactions energy: -552.732 where: short stacking energy: -215.639 Base-Backbone interact. energy: 1.123 local terms energy: -191.016044 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -707.840226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.840226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.914280 (E_RNA) where: Base-Base interactions energy: -515.923 where: short stacking energy: -214.645 Base-Backbone interact. energy: 1.092 local terms energy: -197.083509 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -692.312298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.312298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.462928 (E_RNA) where: Base-Base interactions energy: -471.413 where: short stacking energy: -197.113 Base-Backbone interact. energy: -1.053 local terms energy: -223.996308 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -656.255287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.255287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.689038 (E_RNA) where: Base-Base interactions energy: -464.444 where: short stacking energy: -181.676 Base-Backbone interact. energy: 1.593 local terms energy: -198.838699 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -858.470030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.470030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.679328 (E_RNA) where: Base-Base interactions energy: -608.613 where: short stacking energy: -253.946 Base-Backbone interact. energy: -1.097 local terms energy: -252.969263 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -73.612 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -823.174710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.174710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.014806 (E_RNA) where: Base-Base interactions energy: -574.878 where: short stacking energy: -237.184 Base-Backbone interact. energy: -0.434 local terms energy: -248.702616 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -829.185214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.185214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.633398 (E_RNA) where: Base-Base interactions energy: -603.003 where: short stacking energy: -244.451 Base-Backbone interact. energy: -0.951 local terms energy: -234.679318 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -68.394 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -849.863176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.863176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.540712 (E_RNA) where: Base-Base interactions energy: -597.259 where: short stacking energy: -257.109 Base-Backbone interact. energy: 0.469 local terms energy: -261.751127 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -76.740 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -760.788249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.788249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.267507 (E_RNA) where: Base-Base interactions energy: -534.615 where: short stacking energy: -220.727 Base-Backbone interact. energy: 0.202 local terms energy: -227.855050 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -746.886629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.886629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.869701 (E_RNA) where: Base-Base interactions energy: -542.957 where: short stacking energy: -201.170 Base-Backbone interact. energy: -2.640 local terms energy: -202.272665 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -731.912501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.912501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.529456 (E_RNA) where: Base-Base interactions energy: -522.710 where: short stacking energy: -201.538 Base-Backbone interact. energy: -1.127 local terms energy: -210.691873 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -678.649201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.649201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.208021 (E_RNA) where: Base-Base interactions energy: -495.156 where: short stacking energy: -188.349 Base-Backbone interact. energy: -0.384 local terms energy: -192.668310 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -665.566486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.566486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.950685 (E_RNA) where: Base-Base interactions energy: -473.672 where: short stacking energy: -190.111 Base-Backbone interact. energy: -0.777 local terms energy: -196.501746 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -633.636349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.636349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.551761 (E_RNA) where: Base-Base interactions energy: -466.806 where: short stacking energy: -182.105 Base-Backbone interact. energy: 1.570 local terms energy: -179.315867 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 10.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -868.119906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.119906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.804785 (E_RNA) where: Base-Base interactions energy: -632.569 where: short stacking energy: -252.790 Base-Backbone interact. energy: -0.878 local terms energy: -240.357449 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -66.178 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -854.814717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.814717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.618059 (E_RNA) where: Base-Base interactions energy: -610.485 where: short stacking energy: -249.780 Base-Backbone interact. energy: -2.262 local terms energy: -251.871248 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -823.328704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.328704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.117620 (E_RNA) where: Base-Base interactions energy: -589.079 where: short stacking energy: -228.974 Base-Backbone interact. energy: -0.702 local terms energy: -234.336633 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -829.210919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.210919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.068036 (E_RNA) where: Base-Base interactions energy: -586.337 where: short stacking energy: -239.882 Base-Backbone interact. energy: -2.441 local terms energy: -249.289956 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -71.595 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -773.115992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.115992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.656316 (E_RNA) where: Base-Base interactions energy: -557.082 where: short stacking energy: -215.765 Base-Backbone interact. energy: 1.518 local terms energy: -218.091650 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -768.834305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.834305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.526912 (E_RNA) where: Base-Base interactions energy: -562.559 where: short stacking energy: -225.070 Base-Backbone interact. energy: 5.994 local terms energy: -215.961485 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -734.164355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.164355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.186714 (E_RNA) where: Base-Base interactions energy: -527.566 where: short stacking energy: -200.100 Base-Backbone interact. energy: 0.885 local terms energy: -216.505518 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: 9.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -684.506184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.506184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.189347 (E_RNA) where: Base-Base interactions energy: -494.451 where: short stacking energy: -177.737 Base-Backbone interact. energy: 0.961 local terms energy: -201.699626 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 10.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -692.371727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.371727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.384006 (E_RNA) where: Base-Base interactions energy: -502.588 where: short stacking energy: -188.230 Base-Backbone interact. energy: -0.837 local terms energy: -193.959605 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -635.401653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.401653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.506425 (E_RNA) where: Base-Base interactions energy: -447.974 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.889 local terms energy: -189.643801 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -883.529137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.529137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.545981 (E_RNA) where: Base-Base interactions energy: -624.251 where: short stacking energy: -261.383 Base-Backbone interact. energy: -1.086 local terms energy: -266.209224 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -78.432 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -855.393443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.393443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.391115 (E_RNA) where: Base-Base interactions energy: -609.196 where: short stacking energy: -261.136 Base-Backbone interact. energy: -0.056 local terms energy: -255.139076 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -73.975 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -839.866113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.866113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.173082 (E_RNA) where: Base-Base interactions energy: -609.880 where: short stacking energy: -246.841 Base-Backbone interact. energy: 0.255 local terms energy: -239.548507 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -807.311469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.311469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.698420 (E_RNA) where: Base-Base interactions energy: -573.722 where: short stacking energy: -217.763 Base-Backbone interact. energy: -1.450 local terms energy: -232.527174 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -765.242757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.242757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.117973 (E_RNA) where: Base-Base interactions energy: -554.667 where: short stacking energy: -213.363 Base-Backbone interact. energy: 0.479 local terms energy: -211.930253 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -756.786656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.786656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.063824 (E_RNA) where: Base-Base interactions energy: -546.387 where: short stacking energy: -223.406 Base-Backbone interact. energy: -0.801 local terms energy: -213.875512 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -734.928883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.928883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.682829 (E_RNA) where: Base-Base interactions energy: -521.409 where: short stacking energy: -201.060 Base-Backbone interact. energy: -0.825 local terms energy: -213.447989 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -694.470819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.470819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.935973 (E_RNA) where: Base-Base interactions energy: -504.175 where: short stacking energy: -193.202 Base-Backbone interact. energy: 0.610 local terms energy: -197.370470 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -647.956434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.956434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.310123 (E_RNA) where: Base-Base interactions energy: -464.779 where: short stacking energy: -175.582 Base-Backbone interact. energy: -2.057 local terms energy: -185.474284 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -646.803385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.803385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.496951 (E_RNA) where: Base-Base interactions energy: -457.569 where: short stacking energy: -179.559 Base-Backbone interact. energy: 1.055 local terms energy: -191.983223 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -882.166388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.166388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.707740 (E_RNA) where: Base-Base interactions energy: -619.517 where: short stacking energy: -251.840 Base-Backbone interact. energy: 0.826 local terms energy: -270.016702 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -81.746 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -882.499478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.499478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.465771 (E_RNA) where: Base-Base interactions energy: -623.855 where: short stacking energy: -262.692 Base-Backbone interact. energy: -0.667 local terms energy: -266.943784 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -72.451 Dist. restrs. and SS energy: 8.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -842.652931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.652931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.930742 (E_RNA) where: Base-Base interactions energy: -596.966 where: short stacking energy: -248.654 Base-Backbone interact. energy: -1.267 local terms energy: -251.697502 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -68.830 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -804.527182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.527182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.289298 (E_RNA) where: Base-Base interactions energy: -573.901 where: short stacking energy: -234.633 Base-Backbone interact. energy: -0.362 local terms energy: -231.026121 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -768.066798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.066798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.030109 (E_RNA) where: Base-Base interactions energy: -550.249 where: short stacking energy: -208.464 Base-Backbone interact. energy: 0.090 local terms energy: -218.871440 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -61.088 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -753.948240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.948240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.977859 (E_RNA) where: Base-Base interactions energy: -541.084 where: short stacking energy: -202.015 Base-Backbone interact. energy: -1.488 local terms energy: -212.405547 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -707.179096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.179096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.887951 (E_RNA) where: Base-Base interactions energy: -500.766 where: short stacking energy: -188.285 Base-Backbone interact. energy: -0.890 local terms energy: -206.232150 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -708.736186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.736186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.108635 (E_RNA) where: Base-Base interactions energy: -524.018 where: short stacking energy: -211.174 Base-Backbone interact. energy: -0.087 local terms energy: -199.003670 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 14.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -661.432075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.432075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.221614 (E_RNA) where: Base-Base interactions energy: -491.950 where: short stacking energy: -187.034 Base-Backbone interact. energy: 0.275 local terms energy: -179.547234 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -658.839781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.839781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.075553 (E_RNA) where: Base-Base interactions energy: -480.491 where: short stacking energy: -187.432 Base-Backbone interact. energy: 0.800 local terms energy: -181.384938 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -865.397654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.397654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.973222 (E_RNA) where: Base-Base interactions energy: -623.542 where: short stacking energy: -266.303 Base-Backbone interact. energy: -0.710 local terms energy: -246.721291 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -854.995698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.995698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.868178 (E_RNA) where: Base-Base interactions energy: -601.853 where: short stacking energy: -254.317 Base-Backbone interact. energy: -2.042 local terms energy: -258.973331 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -842.349705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.349705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.208098 (E_RNA) where: Base-Base interactions energy: -599.988 where: short stacking energy: -234.351 Base-Backbone interact. energy: -0.615 local terms energy: -247.605631 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -797.801511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.801511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.545737 (E_RNA) where: Base-Base interactions energy: -569.532 where: short stacking energy: -222.257 Base-Backbone interact. energy: 0.166 local terms energy: -229.180068 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -797.114737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.114737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.065929 (E_RNA) where: Base-Base interactions energy: -561.137 where: short stacking energy: -220.296 Base-Backbone interact. energy: -0.160 local terms energy: -236.768270 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -755.285218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.285218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.493916 (E_RNA) where: Base-Base interactions energy: -553.228 where: short stacking energy: -210.850 Base-Backbone interact. energy: 4.829 local terms energy: -208.095669 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -724.798299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.798299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.486229 (E_RNA) where: Base-Base interactions energy: -534.612 where: short stacking energy: -216.254 Base-Backbone interact. energy: 1.068 local terms energy: -200.942067 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 9.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -702.255645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.255645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.625328 (E_RNA) where: Base-Base interactions energy: -496.796 where: short stacking energy: -195.685 Base-Backbone interact. energy: -0.614 local terms energy: -206.215022 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -683.735623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.735623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.682556 (E_RNA) where: Base-Base interactions energy: -489.627 where: short stacking energy: -190.815 Base-Backbone interact. energy: -0.809 local terms energy: -198.247265 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -608.078267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.277581 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.646 local terms energy: -173.481596 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -863.036937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.036937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.437426 (E_RNA) where: Base-Base interactions energy: -612.015 where: short stacking energy: -262.213 Base-Backbone interact. energy: 0.824 local terms energy: -262.246480 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -74.588 Dist. restrs. and SS energy: 10.400 (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: 73 Temperature: 0.950000 Total energy: -855.243101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.243101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.743512 (E_RNA) where: Base-Base interactions energy: -609.532 where: short stacking energy: -239.711 Base-Backbone interact. energy: 0.698 local terms energy: -253.909636 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -69.980 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -841.632122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.632122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.647065 (E_RNA) where: Base-Base interactions energy: -603.170 where: short stacking energy: -247.578 Base-Backbone interact. energy: 2.460 local terms energy: -246.937077 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -69.177 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -789.575918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.575918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.085727 (E_RNA) where: Base-Base interactions energy: -580.157 where: short stacking energy: -228.883 Base-Backbone interact. energy: 0.817 local terms energy: -213.745778 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -772.959610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.959610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.744297 (E_RNA) where: Base-Base interactions energy: -543.209 where: short stacking energy: -222.287 Base-Backbone interact. energy: -1.040 local terms energy: -233.494949 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -722.089117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.089117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.159128 (E_RNA) where: Base-Base interactions energy: -521.015 where: short stacking energy: -211.956 Base-Backbone interact. energy: -0.907 local terms energy: -210.237386 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -743.722938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.722938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.072374 (E_RNA) where: Base-Base interactions energy: -521.305 where: short stacking energy: -200.761 Base-Backbone interact. energy: 5.804 local terms energy: -229.571575 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -713.034873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.034873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.412023 (E_RNA) where: Base-Base interactions energy: -514.263 where: short stacking energy: -194.346 Base-Backbone interact. energy: 2.164 local terms energy: -202.313220 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -675.047471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.047471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.771197 (E_RNA) where: Base-Base interactions energy: -496.131 where: short stacking energy: -203.009 Base-Backbone interact. energy: -1.569 local terms energy: -182.070658 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -619.009796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.009796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.344396 (E_RNA) where: Base-Base interactions energy: -468.166 where: short stacking energy: -175.924 Base-Backbone interact. energy: -1.434 local terms energy: -159.743723 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -874.470484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.470484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.661333 (E_RNA) where: Base-Base interactions energy: -613.518 where: short stacking energy: -251.990 Base-Backbone interact. energy: -0.332 local terms energy: -266.811051 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -78.740 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -838.647555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.647555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.192008 (E_RNA) where: Base-Base interactions energy: -611.503 where: short stacking energy: -245.123 Base-Backbone interact. energy: 0.315 local terms energy: -237.004368 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -847.926470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.926470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.872896 (E_RNA) where: Base-Base interactions energy: -596.226 where: short stacking energy: -236.952 Base-Backbone interact. energy: -0.771 local terms energy: -256.875677 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -789.155191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.155191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.058173 (E_RNA) where: Base-Base interactions energy: -565.829 where: short stacking energy: -222.710 Base-Backbone interact. energy: 0.679 local terms energy: -224.908206 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -776.662358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.662358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.998801 (E_RNA) where: Base-Base interactions energy: -548.151 where: short stacking energy: -211.401 Base-Backbone interact. energy: -0.887 local terms energy: -229.961392 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -726.442662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.442662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.607056 (E_RNA) where: Base-Base interactions energy: -535.948 where: short stacking energy: -203.205 Base-Backbone interact. energy: -0.647 local terms energy: -198.012117 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -740.457245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.457245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.643257 (E_RNA) where: Base-Base interactions energy: -519.069 where: short stacking energy: -191.130 Base-Backbone interact. energy: 0.116 local terms energy: -221.689916 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -721.406209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.406209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.303581 (E_RNA) where: Base-Base interactions energy: -517.103 where: short stacking energy: -192.323 Base-Backbone interact. energy: -0.064 local terms energy: -206.136754 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -55.453 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -666.279084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.279084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.237365 (E_RNA) where: Base-Base interactions energy: -469.854 where: short stacking energy: -193.271 Base-Backbone interact. energy: 0.937 local terms energy: -202.320285 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -635.074529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.074529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.556451 (E_RNA) where: Base-Base interactions energy: -448.469 where: short stacking energy: -189.916 Base-Backbone interact. energy: 1.303 local terms energy: -199.390085 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -872.638780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.638780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.967959 (E_RNA) where: Base-Base interactions energy: -617.430 where: short stacking energy: -260.354 Base-Backbone interact. energy: -0.837 local terms energy: -263.701455 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -860.844345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.844345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.858639 (E_RNA) where: Base-Base interactions energy: -614.620 where: short stacking energy: -241.581 Base-Backbone interact. energy: -1.154 local terms energy: -250.085313 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -815.123955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.123955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.455264 (E_RNA) where: Base-Base interactions energy: -585.913 where: short stacking energy: -231.665 Base-Backbone interact. energy: -0.750 local terms energy: -238.792533 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 10.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -791.866265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.866265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.662026 (E_RNA) where: Base-Base interactions energy: -562.445 where: short stacking energy: -220.857 Base-Backbone interact. energy: -1.198 local terms energy: -231.019405 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -764.023365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.023365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.940650 (E_RNA) where: Base-Base interactions energy: -549.112 where: short stacking energy: -203.995 Base-Backbone interact. energy: -1.290 local terms energy: -214.538716 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -746.571439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.571439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.439882 (E_RNA) where: Base-Base interactions energy: -520.605 where: short stacking energy: -211.576 Base-Backbone interact. energy: -0.878 local terms energy: -226.956377 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -718.962670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.962670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.691783 (E_RNA) where: Base-Base interactions energy: -510.144 where: short stacking energy: -202.584 Base-Backbone interact. energy: 7.727 local terms energy: -218.274616 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -729.360496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.360496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.930903 (E_RNA) where: Base-Base interactions energy: -527.827 where: short stacking energy: -212.488 Base-Backbone interact. energy: -0.966 local terms energy: -202.138078 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -659.923761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.923761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.105996 (E_RNA) where: Base-Base interactions energy: -477.357 where: short stacking energy: -194.502 Base-Backbone interact. energy: -0.460 local terms energy: -194.288871 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -637.535080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.535080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.356690 (E_RNA) where: Base-Base interactions energy: -472.107 where: short stacking energy: -174.080 Base-Backbone interact. energy: -1.329 local terms energy: -167.920443 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -870.195547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.195547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.419942 (E_RNA) where: Base-Base interactions energy: -615.572 where: short stacking energy: -261.815 Base-Backbone interact. energy: -0.232 local terms energy: -271.616091 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: 17.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -853.394050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.394050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.926931 (E_RNA) where: Base-Base interactions energy: -601.215 where: short stacking energy: -249.946 Base-Backbone interact. energy: -1.085 local terms energy: -258.626731 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -73.050 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -831.784654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.784654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.314117 (E_RNA) where: Base-Base interactions energy: -596.754 where: short stacking energy: -240.843 Base-Backbone interact. energy: 1.146 local terms energy: -245.706458 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -801.027271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.027271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.342247 (E_RNA) where: Base-Base interactions energy: -573.222 where: short stacking energy: -227.527 Base-Backbone interact. energy: -0.207 local terms energy: -228.913046 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -775.329739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.329739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.156953 (E_RNA) where: Base-Base interactions energy: -553.370 where: short stacking energy: -227.537 Base-Backbone interact. energy: -0.688 local terms energy: -222.098553 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -753.434440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.434440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.799073 (E_RNA) where: Base-Base interactions energy: -552.944 where: short stacking energy: -212.208 Base-Backbone interact. energy: -0.202 local terms energy: -200.653237 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -734.201176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.201176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.860198 (E_RNA) where: Base-Base interactions energy: -527.272 where: short stacking energy: -201.654 Base-Backbone interact. energy: -0.206 local terms energy: -209.382875 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -695.783218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.783218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.450144 (E_RNA) where: Base-Base interactions energy: -509.184 where: short stacking energy: -197.587 Base-Backbone interact. energy: 1.670 local terms energy: -196.936205 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 8.667 (S_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: 76 Temperature: 1.300000 Total energy: -659.595999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.595999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.825438 (E_RNA) where: Base-Base interactions energy: -454.253 where: short stacking energy: -186.791 Base-Backbone interact. energy: 1.318 local terms energy: -212.889713 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -652.981341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.981341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.164116 (E_RNA) where: Base-Base interactions energy: -469.235 where: short stacking energy: -197.312 Base-Backbone interact. energy: -0.607 local terms energy: -192.321860 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -869.330310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.330310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.406949 (E_RNA) where: Base-Base interactions energy: -622.830 where: short stacking energy: -257.042 Base-Backbone interact. energy: 0.794 local terms energy: -260.370608 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: 13.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -861.074073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.074073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.282178 (E_RNA) where: Base-Base interactions energy: -609.470 where: short stacking energy: -255.483 Base-Backbone interact. energy: -0.533 local terms energy: -258.279493 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -76.791 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -839.701089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.701089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.652367 (E_RNA) where: Base-Base interactions energy: -597.788 where: short stacking energy: -250.472 Base-Backbone interact. energy: -0.569 local terms energy: -246.295459 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -797.377911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.377911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.024639 (E_RNA) where: Base-Base interactions energy: -576.422 where: short stacking energy: -213.373 Base-Backbone interact. energy: -0.680 local terms energy: -220.923068 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -54.539 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -759.289562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.289562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.710878 (E_RNA) where: Base-Base interactions energy: -553.626 where: short stacking energy: -217.289 Base-Backbone interact. energy: 0.439 local terms energy: -206.523488 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -54.186 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -766.819180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.819180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.727293 (E_RNA) where: Base-Base interactions energy: -546.493 where: short stacking energy: -211.377 Base-Backbone interact. energy: -0.371 local terms energy: -220.864012 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -709.092225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.092225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.427007 (E_RNA) where: Base-Base interactions energy: -511.800 where: short stacking energy: -179.684 Base-Backbone interact. energy: 0.039 local terms energy: -197.666898 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -696.396334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.396334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.883718 (E_RNA) where: Base-Base interactions energy: -488.176 where: short stacking energy: -206.166 Base-Backbone interact. energy: -0.606 local terms energy: -216.100890 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -683.343062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.343062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.507094 (E_RNA) where: Base-Base interactions energy: -488.031 where: short stacking energy: -194.874 Base-Backbone interact. energy: 5.396 local terms energy: -202.871986 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -612.841451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.841451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.504651 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -173.632 Base-Backbone interact. energy: 7.345 local terms energy: -193.055531 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -870.344431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.344431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.418337 (E_RNA) where: Base-Base interactions energy: -619.748 where: short stacking energy: -256.490 Base-Backbone interact. energy: -0.920 local terms energy: -261.750378 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -73.057 Dist. restrs. and SS energy: 12.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -870.340194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.340194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.981893 (E_RNA) where: Base-Base interactions energy: -613.789 where: short stacking energy: -246.132 Base-Backbone interact. energy: 0.413 local terms energy: -263.605811 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -847.621716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.621716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.071348 (E_RNA) where: Base-Base interactions energy: -606.528 where: short stacking energy: -244.827 Base-Backbone interact. energy: -1.025 local terms energy: -249.518814 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -67.167 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -812.113927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.113927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.410958 (E_RNA) where: Base-Base interactions energy: -586.327 where: short stacking energy: -224.249 Base-Backbone interact. energy: -0.386 local terms energy: -225.697950 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -760.316800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.316800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.076564 (E_RNA) where: Base-Base interactions energy: -545.345 where: short stacking energy: -210.189 Base-Backbone interact. energy: -1.884 local terms energy: -213.848138 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -787.104864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.104864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.674492 (E_RNA) where: Base-Base interactions energy: -568.894 where: short stacking energy: -226.062 Base-Backbone interact. energy: -0.340 local terms energy: -220.440766 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -725.074390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.074390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.106851 (E_RNA) where: Base-Base interactions energy: -530.160 where: short stacking energy: -213.882 Base-Backbone interact. energy: -0.352 local terms energy: -199.594728 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -700.320526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.320526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.740858 (E_RNA) where: Base-Base interactions energy: -513.287 where: short stacking energy: -199.307 Base-Backbone interact. energy: -1.181 local terms energy: -188.273410 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -682.705402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.705402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.910869 (E_RNA) where: Base-Base interactions energy: -485.031 where: short stacking energy: -191.943 Base-Backbone interact. energy: 3.249 local terms energy: -208.129501 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -635.596838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.596838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.207069 (E_RNA) where: Base-Base interactions energy: -449.260 where: short stacking energy: -182.773 Base-Backbone interact. energy: 2.483 local terms energy: -199.429437 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 10.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -876.110000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.110000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.719825 (E_RNA) where: Base-Base interactions energy: -631.438 where: short stacking energy: -260.781 Base-Backbone interact. energy: -0.556 local terms energy: -259.726455 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: 15.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -857.056578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.056578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.694876 (E_RNA) where: Base-Base interactions energy: -604.705 where: short stacking energy: -253.196 Base-Backbone interact. energy: 0.190 local terms energy: -259.179617 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -70.740 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -858.542488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.542488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.028914 (E_RNA) where: Base-Base interactions energy: -609.177 where: short stacking energy: -241.799 Base-Backbone interact. energy: -0.706 local terms energy: -256.146281 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -770.484027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.484027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.777634 (E_RNA) where: Base-Base interactions energy: -543.944 where: short stacking energy: -217.456 Base-Backbone interact. energy: -0.638 local terms energy: -226.196053 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -781.919600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.919600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.315548 (E_RNA) where: Base-Base interactions energy: -549.052 where: short stacking energy: -212.132 Base-Backbone interact. energy: -0.197 local terms energy: -233.066274 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -735.302787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.302787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.730786 (E_RNA) where: Base-Base interactions energy: -526.271 where: short stacking energy: -209.360 Base-Backbone interact. energy: -0.586 local terms energy: -213.873914 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -767.275408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.275408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.410421 (E_RNA) where: Base-Base interactions energy: -548.839 where: short stacking energy: -219.162 Base-Backbone interact. energy: 0.559 local terms energy: -220.130725 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -691.070893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.070893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.463858 (E_RNA) where: Base-Base interactions energy: -480.642 where: short stacking energy: -184.265 Base-Backbone interact. energy: -1.075 local terms energy: -211.746913 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -660.265259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.265259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.773801 (E_RNA) where: Base-Base interactions energy: -479.642 where: short stacking energy: -197.264 Base-Backbone interact. energy: -1.339 local terms energy: -192.792807 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 13.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -651.184494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.184494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.883600 (E_RNA) where: Base-Base interactions energy: -461.718 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.841 local terms energy: -190.324770 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -872.456834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.456834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.595058 (E_RNA) where: Base-Base interactions energy: -623.389 where: short stacking energy: -254.907 Base-Backbone interact. energy: -0.331 local terms energy: -259.874575 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: 11.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -862.834128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.834128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.395392 (E_RNA) where: Base-Base interactions energy: -618.304 where: short stacking energy: -264.174 Base-Backbone interact. energy: -0.339 local terms energy: -253.752170 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -75.028 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -832.508442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.508442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.208855 (E_RNA) where: Base-Base interactions energy: -584.572 where: short stacking energy: -223.847 Base-Backbone interact. energy: -0.269 local terms energy: -255.368392 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -70.277 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -791.239792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.239792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.122325 (E_RNA) where: Base-Base interactions energy: -575.443 where: short stacking energy: -232.022 Base-Backbone interact. energy: 0.018 local terms energy: -216.697662 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -60.702 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -776.890320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.890320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.534984 (E_RNA) where: Base-Base interactions energy: -552.353 where: short stacking energy: -218.759 Base-Backbone interact. energy: -0.249 local terms energy: -224.933248 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -746.686205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.686205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.570180 (E_RNA) where: Base-Base interactions energy: -542.364 where: short stacking energy: -212.351 Base-Backbone interact. energy: -0.923 local terms energy: -213.283711 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -723.804247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.804247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.620789 (E_RNA) where: Base-Base interactions energy: -523.886 where: short stacking energy: -207.698 Base-Backbone interact. energy: -0.705 local terms energy: -204.029726 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -728.623409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.623409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.414078 (E_RNA) where: Base-Base interactions energy: -518.199 where: short stacking energy: -216.282 Base-Backbone interact. energy: 0.324 local terms energy: -215.539621 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -645.455995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.455995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.899169 (E_RNA) where: Base-Base interactions energy: -462.477 where: short stacking energy: -183.507 Base-Backbone interact. energy: -0.255 local terms energy: -187.167846 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -638.254916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.254916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.268605 (E_RNA) where: Base-Base interactions energy: -478.761 where: short stacking energy: -181.584 Base-Backbone interact. energy: 1.732 local terms energy: -167.240002 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -879.434491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.434491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.503286 (E_RNA) where: Base-Base interactions energy: -626.521 where: short stacking energy: -261.074 Base-Backbone interact. energy: -0.196 local terms energy: -265.787099 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -81.914 Dist. restrs. and SS energy: 13.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -856.291159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.291159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.379094 (E_RNA) where: Base-Base interactions energy: -605.060 where: short stacking energy: -251.246 Base-Backbone interact. energy: 0.160 local terms energy: -258.479602 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -71.007 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -833.723434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.723434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.859647 (E_RNA) where: Base-Base interactions energy: -591.866 where: short stacking energy: -241.795 Base-Backbone interact. energy: -0.577 local terms energy: -251.416326 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: 10.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -809.192288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.192288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.447757 (E_RNA) where: Base-Base interactions energy: -570.482 where: short stacking energy: -223.011 Base-Backbone interact. energy: 1.949 local terms energy: -240.915028 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -790.745516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.745516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.185646 (E_RNA) where: Base-Base interactions energy: -552.424 where: short stacking energy: -212.778 Base-Backbone interact. energy: -0.684 local terms energy: -238.078425 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -736.766309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.766309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.484490 (E_RNA) where: Base-Base interactions energy: -515.615 where: short stacking energy: -214.675 Base-Backbone interact. energy: -1.528 local terms energy: -229.340906 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: 9.718 (S_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: 81 Temperature: 1.200000 Total energy: -737.534317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.534317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.037558 (E_RNA) where: Base-Base interactions energy: -533.927 where: short stacking energy: -210.421 Base-Backbone interact. energy: 1.813 local terms energy: -210.923133 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -699.011810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.011810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.281323 (E_RNA) where: Base-Base interactions energy: -505.645 where: short stacking energy: -198.560 Base-Backbone interact. energy: -0.999 local terms energy: -196.637818 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -642.775933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.775933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.159321 (E_RNA) where: Base-Base interactions energy: -472.082 where: short stacking energy: -191.611 Base-Backbone interact. energy: 0.349 local terms energy: -178.426718 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -648.381177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.381177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.910804 (E_RNA) where: Base-Base interactions energy: -469.094 where: short stacking energy: -186.074 Base-Backbone interact. energy: 1.867 local terms energy: -184.683517 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -861.773165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.773165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.602575 (E_RNA) where: Base-Base interactions energy: -614.934 where: short stacking energy: -253.994 Base-Backbone interact. energy: -1.298 local terms energy: -258.371151 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -75.583 Dist. restrs. and SS energy: 12.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -855.916167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.916167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.626938 (E_RNA) where: Base-Base interactions energy: -609.716 where: short stacking energy: -249.429 Base-Backbone interact. energy: -0.045 local terms energy: -252.865496 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -72.372 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -855.850021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.850021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.489663 (E_RNA) where: Base-Base interactions energy: -618.029 where: short stacking energy: -259.897 Base-Backbone interact. energy: -0.742 local terms energy: -248.718316 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: 11.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -776.761665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.761665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.443434 (E_RNA) where: Base-Base interactions energy: -553.581 where: short stacking energy: -215.894 Base-Backbone interact. energy: -0.329 local terms energy: -223.533744 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -755.609349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.609349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.440426 (E_RNA) where: Base-Base interactions energy: -524.060 where: short stacking energy: -213.768 Base-Backbone interact. energy: -1.019 local terms energy: -235.362127 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -744.397660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.397660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.159983 (E_RNA) where: Base-Base interactions energy: -524.531 where: short stacking energy: -206.750 Base-Backbone interact. energy: -0.691 local terms energy: -219.938717 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -747.288439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.288439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.308288 (E_RNA) where: Base-Base interactions energy: -532.691 where: short stacking energy: -222.278 Base-Backbone interact. energy: -1.044 local terms energy: -214.573476 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -63.884 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -679.129644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.129644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.703610 (E_RNA) where: Base-Base interactions energy: -498.622 where: short stacking energy: -186.089 Base-Backbone interact. energy: 0.975 local terms energy: -185.056774 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -662.269786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.269786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.863237 (E_RNA) where: Base-Base interactions energy: -474.785 where: short stacking energy: -192.502 Base-Backbone interact. energy: 1.383 local terms energy: -191.460911 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -621.305572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.305572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.194261 (E_RNA) where: Base-Base interactions energy: -446.149 where: short stacking energy: -165.953 Base-Backbone interact. energy: 1.267 local terms energy: -186.312139 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -866.204719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.204719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.873637 (E_RNA) where: Base-Base interactions energy: -620.977 where: short stacking energy: -260.705 Base-Backbone interact. energy: 0.211 local terms energy: -259.107682 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -79.217 Dist. restrs. and SS energy: 13.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -843.743706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.743706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.305720 (E_RNA) where: Base-Base interactions energy: -609.245 where: short stacking energy: -252.009 Base-Backbone interact. energy: -0.953 local terms energy: -248.107489 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -72.348 Dist. restrs. and SS energy: 14.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -851.937377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.937377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.147621 (E_RNA) where: Base-Base interactions energy: -600.989 where: short stacking energy: -253.592 Base-Backbone interact. energy: -1.099 local terms energy: -256.058961 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -72.301 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -780.842958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.842958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.435876 (E_RNA) where: Base-Base interactions energy: -555.050 where: short stacking energy: -225.589 Base-Backbone interact. energy: -0.877 local terms energy: -228.508984 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -781.805374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.805374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.997541 (E_RNA) where: Base-Base interactions energy: -548.318 where: short stacking energy: -204.827 Base-Backbone interact. energy: -0.744 local terms energy: -232.935687 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -764.962021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.962021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.650968 (E_RNA) where: Base-Base interactions energy: -566.629 where: short stacking energy: -226.977 Base-Backbone interact. energy: 5.106 local terms energy: -204.127555 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -754.545624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.545624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.293522 (E_RNA) where: Base-Base interactions energy: -531.990 where: short stacking energy: -214.515 Base-Backbone interact. energy: -0.086 local terms energy: -228.218002 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -62.181 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -675.773779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.773779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.212956 (E_RNA) where: Base-Base interactions energy: -473.100 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.392 local terms energy: -205.720918 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -666.753118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.559815 (E_RNA) where: Base-Base interactions energy: -470.359 where: short stacking energy: -172.647 Base-Backbone interact. energy: 0.318 local terms energy: -197.519061 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -627.159887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.159887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.405374 (E_RNA) where: Base-Base interactions energy: -453.363 where: short stacking energy: -175.989 Base-Backbone interact. energy: -1.550 local terms energy: -178.492593 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -880.824476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.824476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.803491 (E_RNA) where: Base-Base interactions energy: -635.592 where: short stacking energy: -260.947 Base-Backbone interact. energy: -1.197 local terms energy: -255.015123 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -75.345 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -863.491535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.491535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.949754 (E_RNA) where: Base-Base interactions energy: -603.537 where: short stacking energy: -261.512 Base-Backbone interact. energy: -0.045 local terms energy: -275.368427 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: 15.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -854.086877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.086877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.814634 (E_RNA) where: Base-Base interactions energy: -608.758 where: short stacking energy: -249.459 Base-Backbone interact. energy: 0.702 local terms energy: -249.758543 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -791.780454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.780454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.286241 (E_RNA) where: Base-Base interactions energy: -566.352 where: short stacking energy: -230.925 Base-Backbone interact. energy: -1.036 local terms energy: -225.899014 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -763.636248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.636248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.379103 (E_RNA) where: Base-Base interactions energy: -550.627 where: short stacking energy: -226.424 Base-Backbone interact. energy: -1.265 local terms energy: -213.487003 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -58.188 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -758.366197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.366197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.131322 (E_RNA) where: Base-Base interactions energy: -565.898 where: short stacking energy: -199.765 Base-Backbone interact. energy: -0.571 local terms energy: -192.662678 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -713.916394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.916394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.334261 (E_RNA) where: Base-Base interactions energy: -508.488 where: short stacking energy: -191.598 Base-Backbone interact. energy: -2.089 local terms energy: -207.756848 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -751.829145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.829145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.243822 (E_RNA) where: Base-Base interactions energy: -550.876 where: short stacking energy: -224.771 Base-Backbone interact. energy: -0.596 local terms energy: -209.772325 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -703.571577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.571577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.497516 (E_RNA) where: Base-Base interactions energy: -501.526 where: short stacking energy: -198.412 Base-Backbone interact. energy: -0.036 local terms energy: -208.935801 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -631.267947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.267947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.878276 (E_RNA) where: Base-Base interactions energy: -464.638 where: short stacking energy: -189.502 Base-Backbone interact. energy: -1.267 local terms energy: -170.973046 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -872.652554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.652554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.675411 (E_RNA) where: Base-Base interactions energy: -623.123 where: short stacking energy: -255.447 Base-Backbone interact. energy: -0.385 local terms energy: -260.167170 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -73.952 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -860.514762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.514762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.736009 (E_RNA) where: Base-Base interactions energy: -602.757 where: short stacking energy: -250.417 Base-Backbone interact. energy: -1.105 local terms energy: -267.873693 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -76.752 Dist. restrs. and SS energy: 11.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -844.874386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.874386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.088094 (E_RNA) where: Base-Base interactions energy: -599.657 where: short stacking energy: -249.186 Base-Backbone interact. energy: -0.605 local terms energy: -250.825771 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -70.137 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -803.769115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.769115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.207607 (E_RNA) where: Base-Base interactions energy: -568.391 where: short stacking energy: -218.051 Base-Backbone interact. energy: 0.358 local terms energy: -236.174678 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -67.531 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -776.001262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.001262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.323956 (E_RNA) where: Base-Base interactions energy: -558.992 where: short stacking energy: -231.333 Base-Backbone interact. energy: -0.790 local terms energy: -217.542112 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -736.796520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.796520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.691109 (E_RNA) where: Base-Base interactions energy: -542.670 where: short stacking energy: -201.190 Base-Backbone interact. energy: -0.561 local terms energy: -201.460115 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -725.173410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.173410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.492600 (E_RNA) where: Base-Base interactions energy: -515.783 where: short stacking energy: -192.437 Base-Backbone interact. energy: -0.836 local terms energy: -209.873097 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -722.931275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.931275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.284774 (E_RNA) where: Base-Base interactions energy: -526.642 where: short stacking energy: -196.637 Base-Backbone interact. energy: 0.783 local terms energy: -198.425726 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -695.827149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.827149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.326043 (E_RNA) where: Base-Base interactions energy: -491.635 where: short stacking energy: -188.563 Base-Backbone interact. energy: 0.084 local terms energy: -206.775026 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -639.607559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.607559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.559384 (E_RNA) where: Base-Base interactions energy: -465.365 where: short stacking energy: -175.223 Base-Backbone interact. energy: -1.044 local terms energy: -177.150055 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -882.218515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.218515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.530109 (E_RNA) where: Base-Base interactions energy: -624.765 where: short stacking energy: -261.405 Base-Backbone interact. energy: -0.823 local terms energy: -270.941562 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: 14.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -851.243856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.243856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.499484 (E_RNA) where: Base-Base interactions energy: -606.169 where: short stacking energy: -255.501 Base-Backbone interact. energy: -1.239 local terms energy: -255.091415 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -72.096 Dist. restrs. and SS energy: 11.256 (S_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: 86 Temperature: 1.000000 Total energy: -816.190596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.190596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.859846 (E_RNA) where: Base-Base interactions energy: -600.986 where: short stacking energy: -234.748 Base-Backbone interact. energy: -0.970 local terms energy: -214.903189 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -836.858793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.858793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.091198 (E_RNA) where: Base-Base interactions energy: -607.707 where: short stacking energy: -256.070 Base-Backbone interact. energy: 1.144 local terms energy: -235.528604 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -75.670 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -764.773009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.773009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.199093 (E_RNA) where: Base-Base interactions energy: -560.964 where: short stacking energy: -203.856 Base-Backbone interact. energy: -0.526 local terms energy: -203.708897 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -754.734094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.734094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.650070 (E_RNA) where: Base-Base interactions energy: -537.732 where: short stacking energy: -208.338 Base-Backbone interact. energy: -0.508 local terms energy: -217.410565 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -729.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.989706 (E_RNA) where: Base-Base interactions energy: -517.524 where: short stacking energy: -206.979 Base-Backbone interact. energy: 1.397 local terms energy: -218.862699 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -696.725397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.725397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.757139 (E_RNA) where: Base-Base interactions energy: -504.978 where: short stacking energy: -198.611 Base-Backbone interact. energy: -0.763 local terms energy: -193.016533 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -690.112336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.112336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.935200 (E_RNA) where: Base-Base interactions energy: -504.809 where: short stacking energy: -190.373 Base-Backbone interact. energy: 1.833 local terms energy: -192.959335 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -622.511684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.511684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.542575 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -174.393 Base-Backbone interact. energy: -0.534 local terms energy: -205.622473 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 16.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -877.293935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.293935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.875960 (E_RNA) where: Base-Base interactions energy: -627.173 where: short stacking energy: -269.854 Base-Backbone interact. energy: -0.742 local terms energy: -265.960027 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -75.073 Dist. restrs. and SS energy: 16.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -853.311694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.311694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.988409 (E_RNA) where: Base-Base interactions energy: -610.230 where: short stacking energy: -251.849 Base-Backbone interact. energy: -0.415 local terms energy: -255.343753 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: 12.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -823.702344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.702344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.256886 (E_RNA) where: Base-Base interactions energy: -596.663 where: short stacking energy: -227.926 Base-Backbone interact. energy: 0.156 local terms energy: -227.749570 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -68.819 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -828.387681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.387681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.290367 (E_RNA) where: Base-Base interactions energy: -591.330 where: short stacking energy: -236.561 Base-Backbone interact. energy: -2.689 local terms energy: -242.271500 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -781.084024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.084024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.569202 (E_RNA) where: Base-Base interactions energy: -580.419 where: short stacking energy: -225.817 Base-Backbone interact. energy: -0.883 local terms energy: -200.267707 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -738.182713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.182713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.304830 (E_RNA) where: Base-Base interactions energy: -530.860 where: short stacking energy: -211.465 Base-Backbone interact. energy: -0.671 local terms energy: -206.774018 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -747.473036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.473036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.780485 (E_RNA) where: Base-Base interactions energy: -539.763 where: short stacking energy: -212.645 Base-Backbone interact. energy: -0.586 local terms energy: -208.431120 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -731.499418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.499418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.174565 (E_RNA) where: Base-Base interactions energy: -533.942 where: short stacking energy: -207.183 Base-Backbone interact. energy: -0.764 local terms energy: -199.468367 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -53.952 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -633.188379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.188379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.052170 (E_RNA) where: Base-Base interactions energy: -454.839 where: short stacking energy: -171.677 Base-Backbone interact. energy: 1.737 local terms energy: -183.950578 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -652.361956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.361956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.237292 (E_RNA) where: Base-Base interactions energy: -468.870 where: short stacking energy: -190.309 Base-Backbone interact. energy: 1.476 local terms energy: -196.842871 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 11.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -872.803023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.803023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.880061 (E_RNA) where: Base-Base interactions energy: -617.290 where: short stacking energy: -261.276 Base-Backbone interact. energy: -0.415 local terms energy: -267.174887 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -77.175 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -851.779968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.779968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.154512 (E_RNA) where: Base-Base interactions energy: -629.366 where: short stacking energy: -274.836 Base-Backbone interact. energy: -0.750 local terms energy: -243.038039 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: 21.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -840.292492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.292492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.951278 (E_RNA) where: Base-Base interactions energy: -603.395 where: short stacking energy: -253.174 Base-Backbone interact. energy: 0.517 local terms energy: -248.073478 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -802.982029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.982029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.360073 (E_RNA) where: Base-Base interactions energy: -568.743 where: short stacking energy: -222.209 Base-Backbone interact. energy: -0.952 local terms energy: -233.665164 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -781.808892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.808892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.300201 (E_RNA) where: Base-Base interactions energy: -577.495 where: short stacking energy: -222.767 Base-Backbone interact. energy: 5.352 local terms energy: -212.158118 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -736.333974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.333974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.056260 (E_RNA) where: Base-Base interactions energy: -508.631 where: short stacking energy: -202.553 Base-Backbone interact. energy: -0.970 local terms energy: -228.454782 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -730.460627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.460627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.738711 (E_RNA) where: Base-Base interactions energy: -524.143 where: short stacking energy: -204.013 Base-Backbone interact. energy: -1.230 local terms energy: -207.365471 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -690.973687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.973687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.971189 (E_RNA) where: Base-Base interactions energy: -497.150 where: short stacking energy: -184.360 Base-Backbone interact. energy: -1.063 local terms energy: -193.758466 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -654.492020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.492020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.876594 (E_RNA) where: Base-Base interactions energy: -488.336 where: short stacking energy: -183.041 Base-Backbone interact. energy: 0.461 local terms energy: -175.001461 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -650.912237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.912237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.943072 (E_RNA) where: Base-Base interactions energy: -459.073 where: short stacking energy: -181.280 Base-Backbone interact. energy: -2.289 local terms energy: -190.581460 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -879.781615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.781615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.935016 (E_RNA) where: Base-Base interactions energy: -615.122 where: short stacking energy: -254.992 Base-Backbone interact. energy: 0.250 local terms energy: -277.062883 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -834.203330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.203330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.462102 (E_RNA) where: Base-Base interactions energy: -601.184 where: short stacking energy: -246.225 Base-Backbone interact. energy: -1.045 local terms energy: -243.232763 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -843.481024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.481024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.404833 (E_RNA) where: Base-Base interactions energy: -621.433 where: short stacking energy: -264.005 Base-Backbone interact. energy: -0.450 local terms energy: -239.522338 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -75.423 Dist. restrs. and SS energy: 17.924 (S_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: 89 Temperature: 1.050000 Total energy: -785.152271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.152271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.250355 (E_RNA) where: Base-Base interactions energy: -553.955 where: short stacking energy: -219.913 Base-Backbone interact. energy: 0.004 local terms energy: -234.299375 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -792.556042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.556042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.535326 (E_RNA) where: Base-Base interactions energy: -575.420 where: short stacking energy: -210.478 Base-Backbone interact. energy: 0.976 local terms energy: -219.091542 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -755.423443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.423443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.598408 (E_RNA) where: Base-Base interactions energy: -538.324 where: short stacking energy: -210.319 Base-Backbone interact. energy: -0.376 local terms energy: -226.898093 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -732.946347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.946347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.036238 (E_RNA) where: Base-Base interactions energy: -524.201 where: short stacking energy: -203.423 Base-Backbone interact. energy: -1.073 local terms energy: -209.762051 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -688.046555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.046555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.811222 (E_RNA) where: Base-Base interactions energy: -493.445 where: short stacking energy: -207.840 Base-Backbone interact. energy: 0.919 local terms energy: -197.286174 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -676.559100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.559100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.013875 (E_RNA) where: Base-Base interactions energy: -483.850 where: short stacking energy: -197.769 Base-Backbone interact. energy: -0.566 local terms energy: -197.597599 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -632.189924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.189924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.211894 (E_RNA) where: Base-Base interactions energy: -454.572 where: short stacking energy: -174.320 Base-Backbone interact. energy: -1.515 local terms energy: -185.124092 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 9.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -866.429736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.429736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.449997 (E_RNA) where: Base-Base interactions energy: -627.188 where: short stacking energy: -255.300 Base-Backbone interact. energy: -0.733 local terms energy: -250.529530 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: 12.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -850.325344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.325344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.736628 (E_RNA) where: Base-Base interactions energy: -603.940 where: short stacking energy: -257.460 Base-Backbone interact. energy: -3.209 local terms energy: -252.587215 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -848.080064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.080064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.243826 (E_RNA) where: Base-Base interactions energy: -606.229 where: short stacking energy: -250.702 Base-Backbone interact. energy: -1.538 local terms energy: -255.476054 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -72.484 Dist. restrs. and SS energy: 15.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -787.846445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.846445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.961248 (E_RNA) where: Base-Base interactions energy: -545.929 where: short stacking energy: -209.620 Base-Backbone interact. energy: -0.455 local terms energy: -242.577323 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -753.358833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.358833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.219598 (E_RNA) where: Base-Base interactions energy: -519.925 where: short stacking energy: -211.622 Base-Backbone interact. energy: -0.963 local terms energy: -234.332284 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -62.690 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -762.147853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.147853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.948303 (E_RNA) where: Base-Base interactions energy: -546.906 where: short stacking energy: -221.451 Base-Backbone interact. energy: 0.700 local terms energy: -216.742680 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -722.396746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.396746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.820983 (E_RNA) where: Base-Base interactions energy: -496.730 where: short stacking energy: -202.400 Base-Backbone interact. energy: -1.538 local terms energy: -225.552355 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -710.126054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.126054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.375185 (E_RNA) where: Base-Base interactions energy: -517.967 where: short stacking energy: -200.109 Base-Backbone interact. energy: -0.863 local terms energy: -192.545886 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -686.017875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.017875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.187750 (E_RNA) where: Base-Base interactions energy: -493.624 where: short stacking energy: -191.863 Base-Backbone interact. energy: -0.588 local terms energy: -194.975670 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -638.954332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.954332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.653435 (E_RNA) where: Base-Base interactions energy: -462.761 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.029 local terms energy: -181.863308 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -870.268091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.268091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.750269 (E_RNA) where: Base-Base interactions energy: -624.607 where: short stacking energy: -269.758 Base-Backbone interact. energy: -1.268 local terms energy: -259.875547 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -75.350 Dist. restrs. and SS energy: 15.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -858.383553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.383553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.305456 (E_RNA) where: Base-Base interactions energy: -611.260 where: short stacking energy: -237.804 Base-Backbone interact. energy: -0.284 local terms energy: -252.760650 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -838.387286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.387286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.842098 (E_RNA) where: Base-Base interactions energy: -604.856 where: short stacking energy: -255.765 Base-Backbone interact. energy: 0.534 local terms energy: -249.519606 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -76.648 Dist. restrs. and SS energy: 15.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -786.624048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.624048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.085974 (E_RNA) where: Base-Base interactions energy: -557.209 where: short stacking energy: -215.903 Base-Backbone interact. energy: 1.814 local terms energy: -232.690696 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -760.477692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.477692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.001516 (E_RNA) where: Base-Base interactions energy: -535.727 where: short stacking energy: -208.691 Base-Backbone interact. energy: -0.167 local terms energy: -226.107102 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -60.739 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -737.949343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.949343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.753192 (E_RNA) where: Base-Base interactions energy: -527.995 where: short stacking energy: -208.609 Base-Backbone interact. energy: -0.255 local terms energy: -210.503947 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -737.766720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.766720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.463554 (E_RNA) where: Base-Base interactions energy: -535.178 where: short stacking energy: -205.713 Base-Backbone interact. energy: 5.667 local terms energy: -208.951700 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -699.011112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.011112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.141066 (E_RNA) where: Base-Base interactions energy: -504.233 where: short stacking energy: -199.351 Base-Backbone interact. energy: -0.671 local terms energy: -197.236828 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -691.322568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.322568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.511867 (E_RNA) where: Base-Base interactions energy: -488.789 where: short stacking energy: -184.771 Base-Backbone interact. energy: 0.250 local terms energy: -206.973596 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -650.120949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.120949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.056584 (E_RNA) where: Base-Base interactions energy: -461.316 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.372 local terms energy: -190.368524 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -865.334146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.334146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.791597 (E_RNA) where: Base-Base interactions energy: -611.114 where: short stacking energy: -255.017 Base-Backbone interact. energy: -0.912 local terms energy: -260.765185 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -72.088 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -849.867526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.867526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.996142 (E_RNA) where: Base-Base interactions energy: -608.118 where: short stacking energy: -267.303 Base-Backbone interact. energy: 2.152 local terms energy: -259.030994 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -79.581 Dist. restrs. and SS energy: 15.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -846.131218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.131218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.381808 (E_RNA) where: Base-Base interactions energy: -604.719 where: short stacking energy: -261.194 Base-Backbone interact. energy: -0.478 local terms energy: -249.184201 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -74.743 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -788.393432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.393432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.872019 (E_RNA) where: Base-Base interactions energy: -560.143 where: short stacking energy: -217.695 Base-Backbone interact. energy: 0.139 local terms energy: -229.868864 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -760.210305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.210305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.503612 (E_RNA) where: Base-Base interactions energy: -527.587 where: short stacking energy: -217.350 Base-Backbone interact. energy: -0.692 local terms energy: -232.224032 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -723.556497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.556497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.184814 (E_RNA) where: Base-Base interactions energy: -500.429 where: short stacking energy: -192.763 Base-Backbone interact. energy: -1.074 local terms energy: -223.681444 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -721.247215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.247215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.130450 (E_RNA) where: Base-Base interactions energy: -529.445 where: short stacking energy: -209.701 Base-Backbone interact. energy: -0.592 local terms energy: -193.094241 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -730.876303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.876303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.598097 (E_RNA) where: Base-Base interactions energy: -533.067 where: short stacking energy: -208.760 Base-Backbone interact. energy: -1.531 local terms energy: -199.000502 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -659.584406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.584406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.389892 (E_RNA) where: Base-Base interactions energy: -460.721 where: short stacking energy: -181.940 Base-Backbone interact. energy: -1.037 local terms energy: -199.632201 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -665.926173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.926173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.604891 (E_RNA) where: Base-Base interactions energy: -472.188 where: short stacking energy: -191.244 Base-Backbone interact. energy: -0.788 local terms energy: -203.629142 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 10.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -858.381845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.381845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.828457 (E_RNA) where: Base-Base interactions energy: -617.531 where: short stacking energy: -256.556 Base-Backbone interact. energy: -0.282 local terms energy: -252.014973 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 11.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -856.847308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.847308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.660625 (E_RNA) where: Base-Base interactions energy: -608.141 where: short stacking energy: -255.067 Base-Backbone interact. energy: 0.717 local terms energy: -262.236921 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -76.320 Dist. restrs. and SS energy: 12.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -835.875424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.875424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.823311 (E_RNA) where: Base-Base interactions energy: -604.002 where: short stacking energy: -253.078 Base-Backbone interact. energy: 0.709 local terms energy: -238.530067 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -801.571406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.571406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.068091 (E_RNA) where: Base-Base interactions energy: -568.703 where: short stacking energy: -238.242 Base-Backbone interact. energy: -0.953 local terms energy: -232.411812 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -768.671656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.671656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.290102 (E_RNA) where: Base-Base interactions energy: -539.281 where: short stacking energy: -201.987 Base-Backbone interact. energy: 0.374 local terms energy: -231.383218 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -752.816033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.816033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.398017 (E_RNA) where: Base-Base interactions energy: -541.362 where: short stacking energy: -209.337 Base-Backbone interact. energy: -0.266 local terms energy: -211.769514 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -730.793541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.793541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.854270 (E_RNA) where: Base-Base interactions energy: -517.072 where: short stacking energy: -195.482 Base-Backbone interact. energy: -1.327 local terms energy: -213.454776 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -63.417 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -706.667394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.667394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.563375 (E_RNA) where: Base-Base interactions energy: -512.399 where: short stacking energy: -194.603 Base-Backbone interact. energy: -1.335 local terms energy: -193.829386 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -686.837841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.837841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.718833 (E_RNA) where: Base-Base interactions energy: -503.612 where: short stacking energy: -182.698 Base-Backbone interact. energy: 0.486 local terms energy: -184.592396 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -701.175734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.175734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.840089 (E_RNA) where: Base-Base interactions energy: -520.845 where: short stacking energy: -201.959 Base-Backbone interact. energy: 0.231 local terms energy: -188.225992 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -866.115768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.115768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.666135 (E_RNA) where: Base-Base interactions energy: -616.203 where: short stacking energy: -264.589 Base-Backbone interact. energy: -0.561 local terms energy: -262.902276 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -72.912 Dist. restrs. and SS energy: 13.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -836.292832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.292832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.012800 (E_RNA) where: Base-Base interactions energy: -596.660 where: short stacking energy: -234.656 Base-Backbone interact. energy: -2.418 local terms energy: -242.934512 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -837.879641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.879641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.000435 (E_RNA) where: Base-Base interactions energy: -598.370 where: short stacking energy: -260.418 Base-Backbone interact. energy: -0.860 local terms energy: -245.771099 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -73.357 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -796.946017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.946017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.449554 (E_RNA) where: Base-Base interactions energy: -553.791 where: short stacking energy: -225.293 Base-Backbone interact. energy: 0.347 local terms energy: -244.005941 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -782.829006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.829006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.669248 (E_RNA) where: Base-Base interactions energy: -550.682 where: short stacking energy: -225.330 Base-Backbone interact. energy: 0.315 local terms energy: -234.302058 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -757.925935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.925935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.352549 (E_RNA) where: Base-Base interactions energy: -530.571 where: short stacking energy: -203.130 Base-Backbone interact. energy: -1.307 local terms energy: -226.473937 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -723.809813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.809813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.008850 (E_RNA) where: Base-Base interactions energy: -512.537 where: short stacking energy: -188.806 Base-Backbone interact. energy: -2.960 local terms energy: -217.512354 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -711.524660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.524660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.281054 (E_RNA) where: Base-Base interactions energy: -510.793 where: short stacking energy: -204.839 Base-Backbone interact. energy: -1.052 local terms energy: -203.436093 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -680.527863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.527863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.347400 (E_RNA) where: Base-Base interactions energy: -502.093 where: short stacking energy: -188.110 Base-Backbone interact. energy: -0.883 local terms energy: -189.371231 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -675.661714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.661714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.199741 (E_RNA) where: Base-Base interactions energy: -482.596 where: short stacking energy: -187.532 Base-Backbone interact. energy: 0.523 local terms energy: -199.126613 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -877.855557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.855557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.484707 (E_RNA) where: Base-Base interactions energy: -618.656 where: short stacking energy: -254.057 Base-Backbone interact. energy: -0.852 local terms energy: -269.976774 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -76.252 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -842.804158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.804158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.037135 (E_RNA) where: Base-Base interactions energy: -593.686 where: short stacking energy: -244.362 Base-Backbone interact. energy: 0.076 local terms energy: -255.426633 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -70.487 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -838.619403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.619403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.147563 (E_RNA) where: Base-Base interactions energy: -599.705 where: short stacking energy: -261.222 Base-Backbone interact. energy: -0.702 local terms energy: -247.740622 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: 9.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -784.878224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.878224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.939080 (E_RNA) where: Base-Base interactions energy: -567.503 where: short stacking energy: -231.771 Base-Backbone interact. energy: -0.063 local terms energy: -219.372578 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -777.137065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.137065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.697564 (E_RNA) where: Base-Base interactions energy: -559.315 where: short stacking energy: -220.488 Base-Backbone interact. energy: -1.613 local terms energy: -219.769143 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -763.251939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.251939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.625747 (E_RNA) where: Base-Base interactions energy: -557.713 where: short stacking energy: -216.639 Base-Backbone interact. energy: -2.061 local terms energy: -206.851796 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -726.350679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.350679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.173118 (E_RNA) where: Base-Base interactions energy: -527.735 where: short stacking energy: -198.814 Base-Backbone interact. energy: 1.185 local terms energy: -205.623158 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -55.002 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -688.683164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.683164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.553090 (E_RNA) where: Base-Base interactions energy: -495.912 where: short stacking energy: -186.836 Base-Backbone interact. energy: 6.291 local terms energy: -208.932160 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -688.228430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.228430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.688510 (E_RNA) where: Base-Base interactions energy: -496.213 where: short stacking energy: -187.443 Base-Backbone interact. energy: -0.353 local terms energy: -195.122201 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -668.234611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.234611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.705727 (E_RNA) where: Base-Base interactions energy: -479.722 where: short stacking energy: -175.353 Base-Backbone interact. energy: 1.879 local terms energy: -190.863381 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -873.564584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.564584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.014812 (E_RNA) where: Base-Base interactions energy: -619.734 where: short stacking energy: -252.843 Base-Backbone interact. energy: -0.403 local terms energy: -259.877814 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -79.051 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -847.329117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.329117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.456842 (E_RNA) where: Base-Base interactions energy: -600.505 where: short stacking energy: -247.057 Base-Backbone interact. energy: -0.756 local terms energy: -252.195394 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -76.860 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -798.521252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.521252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.326060 (E_RNA) where: Base-Base interactions energy: -570.932 where: short stacking energy: -224.507 Base-Backbone interact. energy: -0.783 local terms energy: -227.610786 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -822.285891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.285891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.131365 (E_RNA) where: Base-Base interactions energy: -585.596 where: short stacking energy: -250.662 Base-Backbone interact. energy: -0.474 local terms energy: -245.061765 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -71.690 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -768.772473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.772473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.225470 (E_RNA) where: Base-Base interactions energy: -547.588 where: short stacking energy: -213.249 Base-Backbone interact. energy: -0.803 local terms energy: -220.834505 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -753.124069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.124069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.845940 (E_RNA) where: Base-Base interactions energy: -533.708 where: short stacking energy: -228.234 Base-Backbone interact. energy: -1.054 local terms energy: -219.083898 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -723.150801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.150801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.405036 (E_RNA) where: Base-Base interactions energy: -517.949 where: short stacking energy: -203.140 Base-Backbone interact. energy: -2.276 local terms energy: -211.180374 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 8.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -675.643489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.643489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.523754 (E_RNA) where: Base-Base interactions energy: -483.972 where: short stacking energy: -200.129 Base-Backbone interact. energy: -1.397 local terms energy: -197.154358 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -686.069409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.069409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.069818 (E_RNA) where: Base-Base interactions energy: -496.365 where: short stacking energy: -170.371 Base-Backbone interact. energy: 2.832 local terms energy: -195.537384 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -670.282658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.282658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.407168 (E_RNA) where: Base-Base interactions energy: -488.027 where: short stacking energy: -185.222 Base-Backbone interact. energy: 2.754 local terms energy: -186.134779 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -889.645066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.645066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.870740 (E_RNA) where: Base-Base interactions energy: -626.435 where: short stacking energy: -249.480 Base-Backbone interact. energy: -0.571 local terms energy: -268.865083 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -75.881 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -862.672019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.672019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.068929 (E_RNA) where: Base-Base interactions energy: -620.027 where: short stacking energy: -244.550 Base-Backbone interact. energy: -1.070 local terms energy: -250.972238 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -794.570718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.570718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.360186 (E_RNA) where: Base-Base interactions energy: -559.776 where: short stacking energy: -226.818 Base-Backbone interact. energy: 0.224 local terms energy: -235.807426 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -827.148245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.148245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.229662 (E_RNA) where: Base-Base interactions energy: -591.354 where: short stacking energy: -238.069 Base-Backbone interact. energy: -0.503 local terms energy: -242.372707 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -68.810 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -768.493078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.493078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.939503 (E_RNA) where: Base-Base interactions energy: -537.378 where: short stacking energy: -228.586 Base-Backbone interact. energy: -0.498 local terms energy: -232.063360 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -764.253790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.253790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.688766 (E_RNA) where: Base-Base interactions energy: -532.173 where: short stacking energy: -196.343 Base-Backbone interact. energy: -1.021 local terms energy: -231.494526 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -722.288494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.288494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.248449 (E_RNA) where: Base-Base interactions energy: -511.188 where: short stacking energy: -207.191 Base-Backbone interact. energy: 2.778 local terms energy: -221.838650 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -686.738245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.738245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.985860 (E_RNA) where: Base-Base interactions energy: -489.031 where: short stacking energy: -188.511 Base-Backbone interact. energy: 2.920 local terms energy: -206.875713 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -673.390763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.390763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.972461 (E_RNA) where: Base-Base interactions energy: -495.476 where: short stacking energy: -172.935 Base-Backbone interact. energy: 2.482 local terms energy: -180.978984 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -674.353108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.353108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.147764 (E_RNA) where: Base-Base interactions energy: -489.436 where: short stacking energy: -189.650 Base-Backbone interact. energy: -0.185 local terms energy: -186.526831 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -872.473217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.473217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.841348 (E_RNA) where: Base-Base interactions energy: -614.157 where: short stacking energy: -239.047 Base-Backbone interact. energy: 0.133 local terms energy: -263.817787 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -72.854 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -845.589154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.589154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.372487 (E_RNA) where: Base-Base interactions energy: -602.235 where: short stacking energy: -243.167 Base-Backbone interact. energy: -0.503 local terms energy: -249.634439 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -827.444424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.444424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.118801 (E_RNA) where: Base-Base interactions energy: -581.408 where: short stacking energy: -229.229 Base-Backbone interact. energy: -0.701 local terms energy: -256.010041 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -754.020874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.020874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.703979 (E_RNA) where: Base-Base interactions energy: -523.113 where: short stacking energy: -206.264 Base-Backbone interact. energy: 1.005 local terms energy: -233.596693 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -784.949254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.949254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.588524 (E_RNA) where: Base-Base interactions energy: -559.725 where: short stacking energy: -225.559 Base-Backbone interact. energy: -0.693 local terms energy: -225.170499 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -749.984985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.984985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.478971 (E_RNA) where: Base-Base interactions energy: -525.462 where: short stacking energy: -204.178 Base-Backbone interact. energy: -3.715 local terms energy: -221.301190 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -689.313115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.313115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.979054 (E_RNA) where: Base-Base interactions energy: -498.012 where: short stacking energy: -194.581 Base-Backbone interact. energy: -0.614 local terms energy: -197.352605 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -702.320851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.320851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.861192 (E_RNA) where: Base-Base interactions energy: -503.649 where: short stacking energy: -207.459 Base-Backbone interact. energy: -0.652 local terms energy: -202.560448 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -688.700913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.700913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.970335 (E_RNA) where: Base-Base interactions energy: -508.167 where: short stacking energy: -179.585 Base-Backbone interact. energy: 0.014 local terms energy: -180.817468 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -661.263954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.263954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.054977 (E_RNA) where: Base-Base interactions energy: -489.158 where: short stacking energy: -175.255 Base-Backbone interact. energy: 0.000 local terms energy: -174.897211 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -881.158453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.158453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.248167 (E_RNA) where: Base-Base interactions energy: -629.160 where: short stacking energy: -251.343 Base-Backbone interact. energy: -1.193 local terms energy: -260.894734 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -74.797 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -853.178242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.178242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.982301 (E_RNA) where: Base-Base interactions energy: -619.864 where: short stacking energy: -255.530 Base-Backbone interact. energy: -0.755 local terms energy: -242.362850 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -76.483 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -837.893047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.893047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.611397 (E_RNA) where: Base-Base interactions energy: -611.269 where: short stacking energy: -251.809 Base-Backbone interact. energy: -1.595 local terms energy: -236.747598 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -71.993 Dist. restrs. and SS energy: 11.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -795.186382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.186382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.884993 (E_RNA) where: Base-Base interactions energy: -561.707 where: short stacking energy: -232.376 Base-Backbone interact. energy: -1.094 local terms energy: -234.083085 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -736.409608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.409608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.177564 (E_RNA) where: Base-Base interactions energy: -524.649 where: short stacking energy: -207.288 Base-Backbone interact. energy: -0.453 local terms energy: -218.075604 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -59.532 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -737.627794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.627794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.934282 (E_RNA) where: Base-Base interactions energy: -523.253 where: short stacking energy: -205.833 Base-Backbone interact. energy: -0.390 local terms energy: -217.291745 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -64.442 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -724.584492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.584492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.193948 (E_RNA) where: Base-Base interactions energy: -517.703 where: short stacking energy: -202.146 Base-Backbone interact. energy: 0.083 local terms energy: -207.573264 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -54.739 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -716.619138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.619138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.829359 (E_RNA) where: Base-Base interactions energy: -518.036 where: short stacking energy: -199.757 Base-Backbone interact. energy: -2.209 local terms energy: -199.584659 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -57.085 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -693.780837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.780837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.167310 (E_RNA) where: Base-Base interactions energy: -491.818 where: short stacking energy: -197.431 Base-Backbone interact. energy: -0.431 local terms energy: -209.917712 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -675.544508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.544508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.865573 (E_RNA) where: Base-Base interactions energy: -484.951 where: short stacking energy: -181.051 Base-Backbone interact. energy: -2.149 local terms energy: -189.765746 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -895.693908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.693908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.281161 (E_RNA) where: Base-Base interactions energy: -638.164 where: short stacking energy: -263.357 Base-Backbone interact. energy: -0.111 local terms energy: -266.005999 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -74.027 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -847.506752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.506752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.263552 (E_RNA) where: Base-Base interactions energy: -597.829 where: short stacking energy: -250.979 Base-Backbone interact. energy: 2.346 local terms energy: -257.780472 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -69.532 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -845.665256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.665256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.652995 (E_RNA) where: Base-Base interactions energy: -593.088 where: short stacking energy: -256.775 Base-Backbone interact. energy: 0.930 local terms energy: -262.495113 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -74.438 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -804.206783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.206783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.505894 (E_RNA) where: Base-Base interactions energy: -569.002 where: short stacking energy: -219.757 Base-Backbone interact. energy: 1.913 local terms energy: -238.416940 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -773.198480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.198480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.294323 (E_RNA) where: Base-Base interactions energy: -541.899 where: short stacking energy: -214.833 Base-Backbone interact. energy: -0.236 local terms energy: -232.159471 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -735.503508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.503508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.765551 (E_RNA) where: Base-Base interactions energy: -518.743 where: short stacking energy: -224.084 Base-Backbone interact. energy: -0.646 local terms energy: -222.376180 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -726.786069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.786069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.872405 (E_RNA) where: Base-Base interactions energy: -522.568 where: short stacking energy: -196.081 Base-Backbone interact. energy: -0.753 local terms energy: -206.550831 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -714.890055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.890055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.856346 (E_RNA) where: Base-Base interactions energy: -520.388 where: short stacking energy: -197.351 Base-Backbone interact. energy: -3.462 local terms energy: -197.006395 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -683.505322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.505322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.760617 (E_RNA) where: Base-Base interactions energy: -478.510 where: short stacking energy: -198.031 Base-Backbone interact. energy: 0.874 local terms energy: -208.124852 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -656.107237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.107237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.570347 (E_RNA) where: Base-Base interactions energy: -465.946 where: short stacking energy: -181.236 Base-Backbone interact. energy: -0.893 local terms energy: -194.732077 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -868.802570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.802570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.354935 (E_RNA) where: Base-Base interactions energy: -615.907 where: short stacking energy: -248.857 Base-Backbone interact. energy: -1.656 local terms energy: -255.791835 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -857.815102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.815102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.802293 (E_RNA) where: Base-Base interactions energy: -611.522 where: short stacking energy: -248.985 Base-Backbone interact. energy: -1.047 local terms energy: -250.233070 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -73.327 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -835.238136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.238136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.394221 (E_RNA) where: Base-Base interactions energy: -597.124 where: short stacking energy: -247.356 Base-Backbone interact. energy: -0.387 local terms energy: -246.883770 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -74.794 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -794.573601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.573601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.266884 (E_RNA) where: Base-Base interactions energy: -552.546 where: short stacking energy: -217.506 Base-Backbone interact. energy: -1.348 local terms energy: -243.372426 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -781.881351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.881351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.608711 (E_RNA) where: Base-Base interactions energy: -561.993 where: short stacking energy: -211.438 Base-Backbone interact. energy: -0.603 local terms energy: -220.012755 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -744.610668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.610668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.789733 (E_RNA) where: Base-Base interactions energy: -531.358 where: short stacking energy: -209.104 Base-Backbone interact. energy: -1.547 local terms energy: -217.884555 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -58.350 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -720.887164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.887164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.114937 (E_RNA) where: Base-Base interactions energy: -517.526 where: short stacking energy: -194.403 Base-Backbone interact. energy: -2.072 local terms energy: -203.517828 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -690.479733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.479733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.020163 (E_RNA) where: Base-Base interactions energy: -490.034 where: short stacking energy: -188.226 Base-Backbone interact. energy: -0.293 local terms energy: -201.693401 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -713.528633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.528633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.518906 (E_RNA) where: Base-Base interactions energy: -516.772 where: short stacking energy: -188.984 Base-Backbone interact. energy: 0.002 local terms energy: -197.749238 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -668.780492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.780492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.786929 (E_RNA) where: Base-Base interactions energy: -484.788 where: short stacking energy: -188.837 Base-Backbone interact. energy: 1.649 local terms energy: -192.647695 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -873.662440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.662440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.833342 (E_RNA) where: Base-Base interactions energy: -621.692 where: short stacking energy: -251.930 Base-Backbone interact. energy: -0.744 local terms energy: -257.397367 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -73.763 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -855.193188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.193188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.161517 (E_RNA) where: Base-Base interactions energy: -627.370 where: short stacking energy: -259.944 Base-Backbone interact. energy: 1.031 local terms energy: -232.821927 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -68.196 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -838.440346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.440346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.766526 (E_RNA) where: Base-Base interactions energy: -601.423 where: short stacking energy: -238.785 Base-Backbone interact. energy: -0.665 local terms energy: -244.678029 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -71.941 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -780.925871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.925871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.051603 (E_RNA) where: Base-Base interactions energy: -552.839 where: short stacking energy: -230.296 Base-Backbone interact. energy: -0.452 local terms energy: -229.760128 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -771.726404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.726404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.028180 (E_RNA) where: Base-Base interactions energy: -550.246 where: short stacking energy: -207.931 Base-Backbone interact. energy: -1.645 local terms energy: -229.136846 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -743.361698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.361698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.834902 (E_RNA) where: Base-Base interactions energy: -540.448 where: short stacking energy: -197.070 Base-Backbone interact. energy: 2.929 local terms energy: -206.315645 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -741.687602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.687602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.890173 (E_RNA) where: Base-Base interactions energy: -532.798 where: short stacking energy: -212.616 Base-Backbone interact. energy: -0.805 local terms energy: -212.287363 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -53.659 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -707.660484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.660484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.543740 (E_RNA) where: Base-Base interactions energy: -524.236 where: short stacking energy: -207.651 Base-Backbone interact. energy: -1.153 local terms energy: -187.154937 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -697.484685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.484685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.833548 (E_RNA) where: Base-Base interactions energy: -500.961 where: short stacking energy: -198.563 Base-Backbone interact. energy: -1.133 local terms energy: -202.739989 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -678.763830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.763830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.632621 (E_RNA) where: Base-Base interactions energy: -492.776 where: short stacking energy: -186.204 Base-Backbone interact. energy: -0.090 local terms energy: -190.766992 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -867.944757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.944757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.576017 (E_RNA) where: Base-Base interactions energy: -620.887 where: short stacking energy: -253.383 Base-Backbone interact. energy: -0.538 local terms energy: -256.150751 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -855.368243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.368243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.044206 (E_RNA) where: Base-Base interactions energy: -614.440 where: short stacking energy: -252.701 Base-Backbone interact. energy: 1.600 local terms energy: -247.204130 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -70.311 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -843.400981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.400981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.166971 (E_RNA) where: Base-Base interactions energy: -599.853 where: short stacking energy: -244.473 Base-Backbone interact. energy: 0.847 local terms energy: -253.160949 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -787.077344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.077344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.191708 (E_RNA) where: Base-Base interactions energy: -560.247 where: short stacking energy: -220.311 Base-Backbone interact. energy: -1.320 local terms energy: -227.625193 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -744.972995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.972995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.060606 (E_RNA) where: Base-Base interactions energy: -524.979 where: short stacking energy: -200.919 Base-Backbone interact. energy: -1.274 local terms energy: -226.807894 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -766.721415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.721415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.690787 (E_RNA) where: Base-Base interactions energy: -543.293 where: short stacking energy: -217.914 Base-Backbone interact. energy: -1.110 local terms energy: -225.287416 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -750.383768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.383768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.495931 (E_RNA) where: Base-Base interactions energy: -549.316 where: short stacking energy: -204.063 Base-Backbone interact. energy: -0.276 local terms energy: -201.904765 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -710.638860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.638860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.666259 (E_RNA) where: Base-Base interactions energy: -527.560 where: short stacking energy: -209.738 Base-Backbone interact. energy: -1.510 local terms energy: -185.595958 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -687.144718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.144718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.070956 (E_RNA) where: Base-Base interactions energy: -492.292 where: short stacking energy: -198.725 Base-Backbone interact. energy: 0.024 local terms energy: -198.802351 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -672.766050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.766050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.884270 (E_RNA) where: Base-Base interactions energy: -487.027 where: short stacking energy: -187.553 Base-Backbone interact. energy: -1.065 local terms energy: -185.791968 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -868.359573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.359573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.787935 (E_RNA) where: Base-Base interactions energy: -603.394 where: short stacking energy: -233.400 Base-Backbone interact. energy: 1.587 local terms energy: -271.980963 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -858.829998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.829998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.588588 (E_RNA) where: Base-Base interactions energy: -608.551 where: short stacking energy: -251.773 Base-Backbone interact. energy: -1.081 local terms energy: -257.957130 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -850.190918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.190918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.848596 (E_RNA) where: Base-Base interactions energy: -602.717 where: short stacking energy: -258.246 Base-Backbone interact. energy: -0.662 local terms energy: -252.469737 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -73.453 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -771.226775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.226775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.863434 (E_RNA) where: Base-Base interactions energy: -528.898 where: short stacking energy: -218.442 Base-Backbone interact. energy: 0.073 local terms energy: -244.038921 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -60.382 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -772.909976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.909976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.799843 (E_RNA) where: Base-Base interactions energy: -539.249 where: short stacking energy: -208.209 Base-Backbone interact. energy: -2.076 local terms energy: -232.475194 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -741.342851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.342851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.064291 (E_RNA) where: Base-Base interactions energy: -524.491 where: short stacking energy: -195.437 Base-Backbone interact. energy: 0.488 local terms energy: -219.061137 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -738.150898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.150898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.552556 (E_RNA) where: Base-Base interactions energy: -521.943 where: short stacking energy: -209.618 Base-Backbone interact. energy: -2.430 local terms energy: -214.179858 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -735.319961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.319961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.305774 (E_RNA) where: Base-Base interactions energy: -519.993 where: short stacking energy: -205.586 Base-Backbone interact. energy: -1.103 local terms energy: -216.210111 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -657.745827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.745827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.234072 (E_RNA) where: Base-Base interactions energy: -466.749 where: short stacking energy: -183.094 Base-Backbone interact. energy: 1.234 local terms energy: -195.718230 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -680.026946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.026946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.777119 (E_RNA) where: Base-Base interactions energy: -470.840 where: short stacking energy: -186.554 Base-Backbone interact. energy: -1.160 local terms energy: -208.777443 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -56.132 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -870.219470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.219470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.308480 (E_RNA) where: Base-Base interactions energy: -612.293 where: short stacking energy: -242.799 Base-Backbone interact. energy: -0.539 local terms energy: -264.476453 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -869.995537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.995537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.262388 (E_RNA) where: Base-Base interactions energy: -620.696 where: short stacking energy: -250.684 Base-Backbone interact. energy: 2.475 local terms energy: -261.041196 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -849.816300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.816300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.128052 (E_RNA) where: Base-Base interactions energy: -615.453 where: short stacking energy: -253.448 Base-Backbone interact. energy: -0.389 local terms energy: -240.285671 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -774.401709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.401709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.788315 (E_RNA) where: Base-Base interactions energy: -549.871 where: short stacking energy: -216.062 Base-Backbone interact. energy: -0.095 local terms energy: -224.822801 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -60.895 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -767.097304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.097304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.737090 (E_RNA) where: Base-Base interactions energy: -538.161 where: short stacking energy: -210.238 Base-Backbone interact. energy: -1.286 local terms energy: -228.290189 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -745.085041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.085041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.410792 (E_RNA) where: Base-Base interactions energy: -519.402 where: short stacking energy: -198.797 Base-Backbone interact. energy: -1.554 local terms energy: -225.454898 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -711.203428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.203428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.234628 (E_RNA) where: Base-Base interactions energy: -514.332 where: short stacking energy: -202.194 Base-Backbone interact. energy: -0.908 local terms energy: -196.994189 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -706.561196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.561196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.192865 (E_RNA) where: Base-Base interactions energy: -497.629 where: short stacking energy: -193.545 Base-Backbone interact. energy: -0.544 local terms energy: -209.019992 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -661.894587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.894587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.918335 (E_RNA) where: Base-Base interactions energy: -487.864 where: short stacking energy: -175.291 Base-Backbone interact. energy: 1.869 local terms energy: -178.923236 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. 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: -684.507284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.507284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.979097 (E_RNA) where: Base-Base interactions energy: -491.765 where: short stacking energy: -190.845 Base-Backbone interact. energy: -2.081 local terms energy: -193.133128 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -874.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.627186 (E_RNA) where: Base-Base interactions energy: -631.798 where: short stacking energy: -259.044 Base-Backbone interact. energy: -0.896 local terms energy: -249.932865 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -73.154 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -847.043827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.043827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.627319 (E_RNA) where: Base-Base interactions energy: -599.126 where: short stacking energy: -248.502 Base-Backbone interact. energy: -0.826 local terms energy: -252.675211 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -65.758 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -796.097305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.097305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.203309 (E_RNA) where: Base-Base interactions energy: -568.763 where: short stacking energy: -220.749 Base-Backbone interact. energy: -1.205 local terms energy: -227.235387 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -820.659392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.659392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.179898 (E_RNA) where: Base-Base interactions energy: -591.658 where: short stacking energy: -252.341 Base-Backbone interact. energy: -0.967 local terms energy: -233.554965 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -776.849559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.849559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.332624 (E_RNA) where: Base-Base interactions energy: -563.409 where: short stacking energy: -210.313 Base-Backbone interact. energy: -2.561 local terms energy: -211.362797 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -774.579709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.579709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.655089 (E_RNA) where: Base-Base interactions energy: -555.810 where: short stacking energy: -217.039 Base-Backbone interact. energy: 1.727 local terms energy: -221.571301 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -707.989191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.989191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.375891 (E_RNA) where: Base-Base interactions energy: -505.973 where: short stacking energy: -186.441 Base-Backbone interact. energy: -2.199 local terms energy: -204.204040 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -733.039366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.039366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.120826 (E_RNA) where: Base-Base interactions energy: -515.005 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.308 local terms energy: -219.808271 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -698.614426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.614426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.584628 (E_RNA) where: Base-Base interactions energy: -520.176 where: short stacking energy: -214.490 Base-Backbone interact. energy: 7.079 local terms energy: -189.487209 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -669.440796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.440796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.645689 (E_RNA) where: Base-Base interactions energy: -472.518 where: short stacking energy: -176.995 Base-Backbone interact. energy: -2.753 local terms energy: -200.374720 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -865.380881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.380881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.301025 (E_RNA) where: Base-Base interactions energy: -605.671 where: short stacking energy: -250.767 Base-Backbone interact. energy: -0.769 local terms energy: -267.861375 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -74.520 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -867.669305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.669305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.314640 (E_RNA) where: Base-Base interactions energy: -619.403 where: short stacking energy: -257.390 Base-Backbone interact. energy: -0.613 local terms energy: -253.299163 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -77.981 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -805.843087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.843087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.472576 (E_RNA) where: Base-Base interactions energy: -573.528 where: short stacking energy: -220.146 Base-Backbone interact. energy: -0.064 local terms energy: -232.881092 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -61.816 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -828.901166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.901166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.653837 (E_RNA) where: Base-Base interactions energy: -594.385 where: short stacking energy: -250.710 Base-Backbone interact. energy: 0.541 local terms energy: -240.809539 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -801.995459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.995459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.178479 (E_RNA) where: Base-Base interactions energy: -571.382 where: short stacking energy: -212.247 Base-Backbone interact. energy: -1.909 local terms energy: -228.887930 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -759.888041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.888041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.763464 (E_RNA) where: Base-Base interactions energy: -534.897 where: short stacking energy: -217.233 Base-Backbone interact. energy: -1.225 local terms energy: -225.641857 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -63.167 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -725.605887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.605887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.718169 (E_RNA) where: Base-Base interactions energy: -530.814 where: short stacking energy: -203.568 Base-Backbone interact. energy: 0.057 local terms energy: -195.960560 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -54.988 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -725.155691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.155691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.487468 (E_RNA) where: Base-Base interactions energy: -516.483 where: short stacking energy: -206.784 Base-Backbone interact. energy: -1.502 local terms energy: -209.502977 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -687.623651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.623651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.698236 (E_RNA) where: Base-Base interactions energy: -491.901 where: short stacking energy: -180.355 Base-Backbone interact. energy: -0.150 local terms energy: -197.646686 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -651.632693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.632693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.561950 (E_RNA) where: Base-Base interactions energy: -486.074 where: short stacking energy: -188.202 Base-Backbone interact. energy: -0.254 local terms energy: -173.233497 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -876.285666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.285666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.510686 (E_RNA) where: Base-Base interactions energy: -610.435 where: short stacking energy: -251.161 Base-Backbone interact. energy: -1.026 local terms energy: -270.049990 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -74.303 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -861.517352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.517352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.581895 (E_RNA) where: Base-Base interactions energy: -608.469 where: short stacking energy: -248.131 Base-Backbone interact. energy: -0.316 local terms energy: -259.796621 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -74.664 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -827.436245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.436245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.057162 (E_RNA) where: Base-Base interactions energy: -595.835 where: short stacking energy: -250.899 Base-Backbone interact. energy: -1.084 local terms energy: -238.138864 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -780.569207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.569207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.845027 (E_RNA) where: Base-Base interactions energy: -548.344 where: short stacking energy: -230.666 Base-Backbone interact. energy: 1.572 local terms energy: -236.073475 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -772.327122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.327122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.270490 (E_RNA) where: Base-Base interactions energy: -559.057 where: short stacking energy: -205.718 Base-Backbone interact. energy: -0.548 local terms energy: -213.665842 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -751.840671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.840671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.784827 (E_RNA) where: Base-Base interactions energy: -535.716 where: short stacking energy: -212.166 Base-Backbone interact. energy: -0.918 local terms energy: -216.150644 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -712.224530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.224530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.167875 (E_RNA) where: Base-Base interactions energy: -515.070 where: short stacking energy: -203.977 Base-Backbone interact. energy: 0.799 local terms energy: -204.897313 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -711.055570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.055570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.478384 (E_RNA) where: Base-Base interactions energy: -507.132 where: short stacking energy: -195.006 Base-Backbone interact. energy: -1.671 local terms energy: -202.675110 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -710.817750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.817750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.838224 (E_RNA) where: Base-Base interactions energy: -506.221 where: short stacking energy: -192.534 Base-Backbone interact. energy: -0.794 local terms energy: -206.823698 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -667.860398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.860398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.196190 (E_RNA) where: Base-Base interactions energy: -474.329 where: short stacking energy: -189.728 Base-Backbone interact. energy: -0.714 local terms energy: -202.153365 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -883.934637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.934637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.357355 (E_RNA) where: Base-Base interactions energy: -629.491 where: short stacking energy: -272.367 Base-Backbone interact. energy: -1.582 local terms energy: -263.284059 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -77.641 Dist. restrs. and SS energy: 10.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -856.813712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.813712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.145465 (E_RNA) where: Base-Base interactions energy: -616.123 where: short stacking energy: -262.219 Base-Backbone interact. energy: 0.287 local terms energy: -246.309600 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -72.907 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -841.895543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.895543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.687029 (E_RNA) where: Base-Base interactions energy: -598.144 where: short stacking energy: -255.656 Base-Backbone interact. energy: -0.416 local terms energy: -255.126938 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -71.890 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -805.712853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.712853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.261250 (E_RNA) where: Base-Base interactions energy: -574.673 where: short stacking energy: -240.377 Base-Backbone interact. energy: -1.492 local terms energy: -233.096150 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -69.740 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -760.061647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.061647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.833458 (E_RNA) where: Base-Base interactions energy: -529.649 where: short stacking energy: -206.128 Base-Backbone interact. energy: -1.136 local terms energy: -230.048414 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -758.110811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.110811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.035903 (E_RNA) where: Base-Base interactions energy: -533.358 where: short stacking energy: -213.866 Base-Backbone interact. energy: -1.929 local terms energy: -224.748788 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -708.942691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.942691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.823452 (E_RNA) where: Base-Base interactions energy: -513.899 where: short stacking energy: -194.283 Base-Backbone interact. energy: 2.069 local terms energy: -203.993234 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -696.506213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.506213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.440458 (E_RNA) where: Base-Base interactions energy: -492.696 where: short stacking energy: -179.973 Base-Backbone interact. energy: 4.686 local terms energy: -211.430565 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 2.934 (S_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: 109 Temperature: 1.300000 Total energy: -689.732987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.732987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.862835 (E_RNA) where: Base-Base interactions energy: -494.949 where: short stacking energy: -187.126 Base-Backbone interact. energy: -0.559 local terms energy: -199.354297 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -645.856739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.856739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.431592 (E_RNA) where: Base-Base interactions energy: -469.521 where: short stacking energy: -175.319 Base-Backbone interact. energy: -1.797 local terms energy: -182.113334 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -862.443672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.443672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.283418 (E_RNA) where: Base-Base interactions energy: -630.514 where: short stacking energy: -264.902 Base-Backbone interact. energy: -0.514 local terms energy: -241.255891 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -847.030551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.030551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.304664 (E_RNA) where: Base-Base interactions energy: -601.562 where: short stacking energy: -247.795 Base-Backbone interact. energy: 0.816 local terms energy: -252.558011 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -72.469 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -805.202670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.202670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.806998 (E_RNA) where: Base-Base interactions energy: -571.590 where: short stacking energy: -227.414 Base-Backbone interact. energy: -1.672 local terms energy: -240.545306 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -832.720242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.720242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.744867 (E_RNA) where: Base-Base interactions energy: -593.721 where: short stacking energy: -251.614 Base-Backbone interact. energy: -1.083 local terms energy: -249.940401 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: 12.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -771.480191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.480191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.407526 (E_RNA) where: Base-Base interactions energy: -556.170 where: short stacking energy: -226.499 Base-Backbone interact. energy: 3.209 local terms energy: -219.446308 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -749.638832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.638832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.623072 (E_RNA) where: Base-Base interactions energy: -534.949 where: short stacking energy: -198.230 Base-Backbone interact. energy: -1.401 local terms energy: -214.273368 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -733.747425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.747425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.426804 (E_RNA) where: Base-Base interactions energy: -527.313 where: short stacking energy: -194.382 Base-Backbone interact. energy: 3.534 local terms energy: -210.648474 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -704.863696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.863696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.523169 (E_RNA) where: Base-Base interactions energy: -513.792 where: short stacking energy: -195.668 Base-Backbone interact. energy: 0.829 local terms energy: -195.560313 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -718.173990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.173990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.075772 (E_RNA) where: Base-Base interactions energy: -533.532 where: short stacking energy: -200.447 Base-Backbone interact. energy: -0.790 local terms energy: -185.753446 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -56.071 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -638.474846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.474846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.276501 (E_RNA) where: Base-Base interactions energy: -476.064 where: short stacking energy: -180.448 Base-Backbone interact. energy: -1.314 local terms energy: -170.898167 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -870.169531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.169531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.586261 (E_RNA) where: Base-Base interactions energy: -612.551 where: short stacking energy: -257.217 Base-Backbone interact. energy: 1.364 local terms energy: -264.399461 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -77.398 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -850.817035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.817035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.912305 (E_RNA) where: Base-Base interactions energy: -601.270 where: short stacking energy: -241.204 Base-Backbone interact. energy: -1.396 local terms energy: -253.246406 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -809.464747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.464747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.368875 (E_RNA) where: Base-Base interactions energy: -576.267 where: short stacking energy: -233.480 Base-Backbone interact. energy: -0.278 local terms energy: -240.823616 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -821.641291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.641291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.381108 (E_RNA) where: Base-Base interactions energy: -591.410 where: short stacking energy: -236.970 Base-Backbone interact. energy: -0.018 local terms energy: -236.953342 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -70.973 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -772.007174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.007174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.694037 (E_RNA) where: Base-Base interactions energy: -559.840 where: short stacking energy: -224.389 Base-Backbone interact. energy: -1.069 local terms energy: -211.784869 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -63.561 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -736.939623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.939623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.209970 (E_RNA) where: Base-Base interactions energy: -531.653 where: short stacking energy: -210.819 Base-Backbone interact. energy: -1.266 local terms energy: -205.290533 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -715.499235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.499235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.850129 (E_RNA) where: Base-Base interactions energy: -518.247 where: short stacking energy: -186.290 Base-Backbone interact. energy: 0.839 local terms energy: -200.442140 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -711.628728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.628728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.732431 (E_RNA) where: Base-Base interactions energy: -512.193 where: short stacking energy: -203.605 Base-Backbone interact. energy: -0.476 local terms energy: -202.063264 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -680.347280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.347280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.636874 (E_RNA) where: Base-Base interactions energy: -478.840 where: short stacking energy: -188.340 Base-Backbone interact. energy: -1.502 local terms energy: -205.294818 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -55.060 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -668.852173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.852173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.744109 (E_RNA) where: Base-Base interactions energy: -483.886 where: short stacking energy: -196.909 Base-Backbone interact. energy: 1.787 local terms energy: -197.645361 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 10.892 (S_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: 112 Temperature: 0.900000 Total energy: -868.794717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.794717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.534640 (E_RNA) where: Base-Base interactions energy: -627.925 where: short stacking energy: -266.322 Base-Backbone interact. energy: -0.951 local terms energy: -245.658838 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -74.275 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -850.851424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.851424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.420874 (E_RNA) where: Base-Base interactions energy: -600.416 where: short stacking energy: -256.125 Base-Backbone interact. energy: -1.631 local terms energy: -256.374262 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -71.849 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -834.319702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.319702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.642014 (E_RNA) where: Base-Base interactions energy: -602.298 where: short stacking energy: -242.049 Base-Backbone interact. energy: -1.461 local terms energy: -244.882923 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: 14.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -785.829008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.829008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.583491 (E_RNA) where: Base-Base interactions energy: -569.928 where: short stacking energy: -234.909 Base-Backbone interact. energy: -0.941 local terms energy: -222.714484 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -66.401 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. 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: -772.049120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.049120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.162925 (E_RNA) where: Base-Base interactions energy: -565.292 where: short stacking energy: -219.199 Base-Backbone interact. energy: -1.239 local terms energy: -206.631224 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -758.300720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.300720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.164433 (E_RNA) where: Base-Base interactions energy: -549.059 where: short stacking energy: -208.246 Base-Backbone interact. energy: -1.019 local terms energy: -209.087045 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -729.102748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.102748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.538850 (E_RNA) where: Base-Base interactions energy: -529.550 where: short stacking energy: -197.356 Base-Backbone interact. energy: -1.151 local terms energy: -198.837591 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -723.620304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.620304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.399330 (E_RNA) where: Base-Base interactions energy: -503.956 where: short stacking energy: -197.618 Base-Backbone interact. energy: 0.592 local terms energy: -222.034984 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -689.516930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.516930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.826390 (E_RNA) where: Base-Base interactions energy: -499.321 where: short stacking energy: -191.267 Base-Backbone interact. energy: -0.128 local terms energy: -198.377839 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -664.410945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.410945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.281948 (E_RNA) where: Base-Base interactions energy: -452.092 where: short stacking energy: -174.382 Base-Backbone interact. energy: -1.677 local terms energy: -213.512457 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -877.133538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.133538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.365247 (E_RNA) where: Base-Base interactions energy: -623.598 where: short stacking energy: -264.446 Base-Backbone interact. energy: -0.594 local terms energy: -265.173640 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 12.232 (S_DIST_RNA) chem. 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: -862.291395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.291395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.853906 (E_RNA) where: Base-Base interactions energy: -608.935 where: short stacking energy: -259.002 Base-Backbone interact. energy: -0.869 local terms energy: -262.050395 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -77.656 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -826.640811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.640811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.032532 (E_RNA) where: Base-Base interactions energy: -587.405 where: short stacking energy: -239.098 Base-Backbone interact. energy: -0.488 local terms energy: -247.139377 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -782.468452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.468452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.454969 (E_RNA) where: Base-Base interactions energy: -561.869 where: short stacking energy: -223.047 Base-Backbone interact. energy: -1.410 local terms energy: -222.175858 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -784.808390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.808390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.555243 (E_RNA) where: Base-Base interactions energy: -572.239 where: short stacking energy: -238.318 Base-Backbone interact. energy: -1.734 local terms energy: -222.582074 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 11.747 (S_DIST_RNA) chem. 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: -755.592017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.592017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.133847 (E_RNA) where: Base-Base interactions energy: -549.106 where: short stacking energy: -210.928 Base-Backbone interact. energy: 1.399 local terms energy: -208.427000 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -736.721536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.721536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.139316 (E_RNA) where: Base-Base interactions energy: -521.552 where: short stacking energy: -215.161 Base-Backbone interact. energy: -1.520 local terms energy: -215.066865 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -66.957 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -701.204638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.204638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.841473 (E_RNA) where: Base-Base interactions energy: -506.145 where: short stacking energy: -202.026 Base-Backbone interact. energy: -2.217 local terms energy: -198.478902 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -693.593388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.593388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.541278 (E_RNA) where: Base-Base interactions energy: -496.296 where: short stacking energy: -189.908 Base-Backbone interact. energy: 0.522 local terms energy: -199.766693 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -632.762982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.762982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.520424 (E_RNA) where: Base-Base interactions energy: -443.052 where: short stacking energy: -168.834 Base-Backbone interact. energy: 0.172 local terms energy: -194.640725 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -877.911059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.911059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.811996 (E_RNA) where: Base-Base interactions energy: -631.658 where: short stacking energy: -262.637 Base-Backbone interact. energy: -0.475 local terms energy: -257.679041 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -75.816 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -857.887985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.887985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.643895 (E_RNA) where: Base-Base interactions energy: -606.150 where: short stacking energy: -255.583 Base-Backbone interact. energy: -0.597 local terms energy: -260.897007 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -75.600 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -847.606300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.606300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.311120 (E_RNA) where: Base-Base interactions energy: -606.269 where: short stacking energy: -249.837 Base-Backbone interact. energy: -0.397 local terms energy: -248.645684 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -774.328656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.328656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.332428 (E_RNA) where: Base-Base interactions energy: -551.698 where: short stacking energy: -223.367 Base-Backbone interact. energy: -0.571 local terms energy: -223.064091 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -770.183931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.183931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.761039 (E_RNA) where: Base-Base interactions energy: -552.016 where: short stacking energy: -225.986 Base-Backbone interact. energy: 5.404 local terms energy: -232.149037 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -743.614610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.614610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.849611 (E_RNA) where: Base-Base interactions energy: -539.903 where: short stacking energy: -204.651 Base-Backbone interact. energy: 0.023 local terms energy: -204.969716 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -736.809160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.809160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.332507 (E_RNA) where: Base-Base interactions energy: -526.927 where: short stacking energy: -204.430 Base-Backbone interact. energy: 1.909 local terms energy: -214.314972 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -681.368991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.368991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.752266 (E_RNA) where: Base-Base interactions energy: -495.544 where: short stacking energy: -196.261 Base-Backbone interact. energy: -2.406 local terms energy: -192.802067 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -688.770262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.770262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.275171 (E_RNA) where: Base-Base interactions energy: -511.347 where: short stacking energy: -203.434 Base-Backbone interact. energy: 7.720 local terms energy: -186.648963 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -626.681070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.681070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.443042 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -166.953 Base-Backbone interact. energy: 6.375 local terms energy: -201.816194 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -863.615299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.615299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.669982 (E_RNA) where: Base-Base interactions energy: -623.730 where: short stacking energy: -258.242 Base-Backbone interact. energy: -0.493 local terms energy: -255.446573 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: 16.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -857.573987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.573987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.129540 (E_RNA) where: Base-Base interactions energy: -608.266 where: short stacking energy: -258.481 Base-Backbone interact. energy: -0.950 local terms energy: -256.913952 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -76.112 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -831.804627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.804627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.262695 (E_RNA) where: Base-Base interactions energy: -593.057 where: short stacking energy: -244.118 Base-Backbone interact. energy: -0.516 local terms energy: -245.689592 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -65.592 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -774.241730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.241730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.753777 (E_RNA) where: Base-Base interactions energy: -566.232 where: short stacking energy: -215.004 Base-Backbone interact. energy: -1.855 local terms energy: -213.666677 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -776.766394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.766394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.598059 (E_RNA) where: Base-Base interactions energy: -553.791 where: short stacking energy: -205.263 Base-Backbone interact. energy: -1.078 local terms energy: -222.728790 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -745.084914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.084914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.676442 (E_RNA) where: Base-Base interactions energy: -526.015 where: short stacking energy: -196.983 Base-Backbone interact. energy: -1.682 local terms energy: -217.979322 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -733.414089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.414089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.580311 (E_RNA) where: Base-Base interactions energy: -529.042 where: short stacking energy: -194.687 Base-Backbone interact. energy: 0.066 local terms energy: -206.603505 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -709.574398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.574398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.400673 (E_RNA) where: Base-Base interactions energy: -511.029 where: short stacking energy: -190.839 Base-Backbone interact. energy: -0.112 local terms energy: -209.259153 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -692.531883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.531883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.081960 (E_RNA) where: Base-Base interactions energy: -482.052 where: short stacking energy: -194.946 Base-Backbone interact. energy: 1.101 local terms energy: -215.131303 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -643.598612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.598612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.532250 (E_RNA) where: Base-Base interactions energy: -454.468 where: short stacking energy: -182.997 Base-Backbone interact. energy: -0.786 local terms energy: -196.277710 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -865.938715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.938715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.925779 (E_RNA) where: Base-Base interactions energy: -624.008 where: short stacking energy: -258.764 Base-Backbone interact. energy: 0.426 local terms energy: -257.343407 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -80.500 Dist. restrs. and SS energy: 14.987 (S_DIST_RNA) chem. 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: -854.469186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.469186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.111310 (E_RNA) where: Base-Base interactions energy: -616.342 where: short stacking energy: -255.695 Base-Backbone interact. energy: -1.567 local terms energy: -246.202710 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 9.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -836.428682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.428682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.689352 (E_RNA) where: Base-Base interactions energy: -602.601 where: short stacking energy: -244.329 Base-Backbone interact. energy: -0.129 local terms energy: -239.959742 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -774.856488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.856488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.689134 (E_RNA) where: Base-Base interactions energy: -542.637 where: short stacking energy: -225.838 Base-Backbone interact. energy: -0.330 local terms energy: -233.722344 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -780.053254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.053254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.999724 (E_RNA) where: Base-Base interactions energy: -558.402 where: short stacking energy: -206.857 Base-Backbone interact. energy: 0.582 local terms energy: -223.179438 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -761.630566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.630566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.259003 (E_RNA) where: Base-Base interactions energy: -545.420 where: short stacking energy: -202.695 Base-Backbone interact. energy: -0.281 local terms energy: -221.558690 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -694.937498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.937498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.397407 (E_RNA) where: Base-Base interactions energy: -498.971 where: short stacking energy: -199.430 Base-Backbone interact. energy: 5.045 local terms energy: -207.471579 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -695.099803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.099803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.770479 (E_RNA) where: Base-Base interactions energy: -493.461 where: short stacking energy: -192.231 Base-Backbone interact. energy: 0.236 local terms energy: -202.545589 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -687.658469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.658469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.803263 (E_RNA) where: Base-Base interactions energy: -491.864 where: short stacking energy: -182.428 Base-Backbone interact. energy: 7.940 local terms energy: -204.879468 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -604.676475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.676475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.352929 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -178.049 Base-Backbone interact. energy: -1.093 local terms energy: -172.649828 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -872.718240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.718240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.780210 (E_RNA) where: Base-Base interactions energy: -623.583 where: short stacking energy: -257.870 Base-Backbone interact. energy: -0.415 local terms energy: -263.781688 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -81.155 Dist. restrs. and SS energy: 15.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -863.275369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.275369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.597644 (E_RNA) where: Base-Base interactions energy: -608.453 where: short stacking energy: -253.254 Base-Backbone interact. energy: -2.630 local terms energy: -260.514102 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -831.312915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.312915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.556791 (E_RNA) where: Base-Base interactions energy: -589.016 where: short stacking energy: -251.191 Base-Backbone interact. energy: -0.389 local terms energy: -248.152243 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -74.394 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -775.876635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.876635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.964357 (E_RNA) where: Base-Base interactions energy: -558.441 where: short stacking energy: -208.111 Base-Backbone interact. energy: -1.428 local terms energy: -217.094521 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -767.108893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.108893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.412489 (E_RNA) where: Base-Base interactions energy: -544.590 where: short stacking energy: -218.034 Base-Backbone interact. energy: -1.597 local terms energy: -226.225147 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -748.591045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.591045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.027431 (E_RNA) where: Base-Base interactions energy: -529.808 where: short stacking energy: -210.378 Base-Backbone interact. energy: -1.311 local terms energy: -217.909039 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -58.845 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -682.816250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.816250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.853503 (E_RNA) where: Base-Base interactions energy: -481.659 where: short stacking energy: -193.284 Base-Backbone interact. energy: -1.071 local terms energy: -212.123311 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 12.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -709.761212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.761212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.713955 (E_RNA) where: Base-Base interactions energy: -504.492 where: short stacking energy: -199.102 Base-Backbone interact. energy: 2.016 local terms energy: -212.238147 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -680.611244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.611244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.428705 (E_RNA) where: Base-Base interactions energy: -494.523 where: short stacking energy: -204.540 Base-Backbone interact. energy: -1.163 local terms energy: -193.742820 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -611.039778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.039778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.083996 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -160.319 Base-Backbone interact. energy: 0.806 local terms energy: -182.222515 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -869.345807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.345807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.754957 (E_RNA) where: Base-Base interactions energy: -615.787 where: short stacking energy: -257.768 Base-Backbone interact. energy: -0.472 local terms energy: -259.496342 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -72.985 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -859.077736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.077736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.194848 (E_RNA) where: Base-Base interactions energy: -608.990 where: short stacking energy: -243.007 Base-Backbone interact. energy: -1.087 local terms energy: -258.118051 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -74.094 Dist. restrs. and SS energy: 9.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -843.708032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.708032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.185809 (E_RNA) where: Base-Base interactions energy: -611.133 where: short stacking energy: -251.740 Base-Backbone interact. energy: -0.994 local terms energy: -238.058733 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -71.985 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -790.250128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.250128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.823745 (E_RNA) where: Base-Base interactions energy: -579.688 where: short stacking energy: -209.598 Base-Backbone interact. energy: -0.120 local terms energy: -211.015563 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -753.391070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.391070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.243767 (E_RNA) where: Base-Base interactions energy: -544.223 where: short stacking energy: -209.406 Base-Backbone interact. energy: 0.067 local terms energy: -210.088117 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -746.586626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.586626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.678844 (E_RNA) where: Base-Base interactions energy: -540.423 where: short stacking energy: -226.963 Base-Backbone interact. energy: -1.110 local terms energy: -211.145759 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -723.379804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.379804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.547084 (E_RNA) where: Base-Base interactions energy: -522.465 where: short stacking energy: -192.016 Base-Backbone interact. energy: 6.389 local terms energy: -209.470722 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -655.727075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.727075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.210046 (E_RNA) where: Base-Base interactions energy: -470.647 where: short stacking energy: -181.741 Base-Backbone interact. energy: -1.343 local terms energy: -197.220588 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 13.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -667.610640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.610640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.690126 (E_RNA) where: Base-Base interactions energy: -486.247 where: short stacking energy: -188.776 Base-Backbone interact. energy: -0.713 local terms energy: -186.730035 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -601.772911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.772911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.094320 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -164.562 Base-Backbone interact. energy: 0.253 local terms energy: -172.038913 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -863.766463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.766463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.508755 (E_RNA) where: Base-Base interactions energy: -615.894 where: short stacking energy: -251.820 Base-Backbone interact. energy: -0.429 local terms energy: -253.186157 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -855.794089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.794089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.104413 (E_RNA) where: Base-Base interactions energy: -614.464 where: short stacking energy: -253.728 Base-Backbone interact. energy: -0.468 local terms energy: -246.172109 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -856.956708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.956708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.342003 (E_RNA) where: Base-Base interactions energy: -611.530 where: short stacking energy: -249.679 Base-Backbone interact. energy: -0.993 local terms energy: -249.818506 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -758.210210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.210210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.473228 (E_RNA) where: Base-Base interactions energy: -534.777 where: short stacking energy: -220.698 Base-Backbone interact. energy: -1.157 local terms energy: -225.539669 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -776.225715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.225715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.779943 (E_RNA) where: Base-Base interactions energy: -546.567 where: short stacking energy: -213.174 Base-Backbone interact. energy: -1.030 local terms energy: -229.183166 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -764.234507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.234507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.182808 (E_RNA) where: Base-Base interactions energy: -542.119 where: short stacking energy: -198.709 Base-Backbone interact. energy: -0.050 local terms energy: -223.013422 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -739.642011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.642011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.061430 (E_RNA) where: Base-Base interactions energy: -529.181 where: short stacking energy: -220.391 Base-Backbone interact. energy: -0.761 local terms energy: -211.119789 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -691.765361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.765361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.173795 (E_RNA) where: Base-Base interactions energy: -478.639 where: short stacking energy: -194.568 Base-Backbone interact. energy: -0.899 local terms energy: -218.635524 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -58.302 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -637.367401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.367401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.679808 (E_RNA) where: Base-Base interactions energy: -451.438 where: short stacking energy: -174.049 Base-Backbone interact. energy: 0.051 local terms energy: -196.292822 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -594.194827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.726088 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -177.628 Base-Backbone interact. energy: -0.307 local terms energy: -195.862245 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 16.531 (S_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: 120 Temperature: 0.900000 Total energy: -864.306817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.306817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.517919 (E_RNA) where: Base-Base interactions energy: -607.646 where: short stacking energy: -259.583 Base-Backbone interact. energy: -0.664 local terms energy: -266.207759 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -71.265 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -867.284912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.284912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.196061 (E_RNA) where: Base-Base interactions energy: -620.358 where: short stacking energy: -252.054 Base-Backbone interact. energy: 1.150 local terms energy: -253.988003 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -840.322148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.322148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.534822 (E_RNA) where: Base-Base interactions energy: -588.721 where: short stacking energy: -244.477 Base-Backbone interact. energy: -0.684 local terms energy: -258.129077 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -777.169007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.169007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.739817 (E_RNA) where: Base-Base interactions energy: -568.091 where: short stacking energy: -216.811 Base-Backbone interact. energy: -1.492 local terms energy: -215.157342 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -772.095022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.095022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.435560 (E_RNA) where: Base-Base interactions energy: -550.363 where: short stacking energy: -205.956 Base-Backbone interact. energy: -0.417 local terms energy: -222.655454 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -751.523084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.523084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.648739 (E_RNA) where: Base-Base interactions energy: -535.503 where: short stacking energy: -204.976 Base-Backbone interact. energy: -0.851 local terms energy: -216.294662 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -746.978404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.978404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.142881 (E_RNA) where: Base-Base interactions energy: -544.803 where: short stacking energy: -225.559 Base-Backbone interact. energy: 1.650 local terms energy: -204.989290 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -692.906923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.906923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.080359 (E_RNA) where: Base-Base interactions energy: -493.866 where: short stacking energy: -203.950 Base-Backbone interact. energy: -0.303 local terms energy: -211.910959 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 13.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -659.751569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.751569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.784717 (E_RNA) where: Base-Base interactions energy: -482.503 where: short stacking energy: -198.590 Base-Backbone interact. energy: 0.616 local terms energy: -194.898419 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 17.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -643.750335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.750335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.850618 (E_RNA) where: Base-Base interactions energy: -476.842 where: short stacking energy: -174.906 Base-Backbone interact. energy: -1.000 local terms energy: -169.007960 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -861.195166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.195166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.286945 (E_RNA) where: Base-Base interactions energy: -613.307 where: short stacking energy: -240.337 Base-Backbone interact. energy: 1.510 local terms energy: -255.489689 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -68.221 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -854.320666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.320666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.755954 (E_RNA) where: Base-Base interactions energy: -605.256 where: short stacking energy: -255.509 Base-Backbone interact. energy: -0.734 local terms energy: -255.766044 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -71.183 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -848.505643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.505643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.858682 (E_RNA) where: Base-Base interactions energy: -614.180 where: short stacking energy: -252.352 Base-Backbone interact. energy: -1.164 local terms energy: -241.514564 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -797.629621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.629621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.973705 (E_RNA) where: Base-Base interactions energy: -566.129 where: short stacking energy: -221.349 Base-Backbone interact. energy: -0.212 local terms energy: -231.632921 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -772.050466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.050466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.009674 (E_RNA) where: Base-Base interactions energy: -542.418 where: short stacking energy: -211.178 Base-Backbone interact. energy: -0.908 local terms energy: -229.683443 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -760.909982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.909982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.512278 (E_RNA) where: Base-Base interactions energy: -549.323 where: short stacking energy: -213.530 Base-Backbone interact. energy: 0.473 local terms energy: -212.662453 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -712.619514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.619514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.328447 (E_RNA) where: Base-Base interactions energy: -517.486 where: short stacking energy: -201.233 Base-Backbone interact. energy: 1.833 local terms energy: -199.675702 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -686.245131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.245131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.193666 (E_RNA) where: Base-Base interactions energy: -488.585 where: short stacking energy: -191.376 Base-Backbone interact. energy: -0.553 local terms energy: -201.055780 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -690.419235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.419235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.159999 (E_RNA) where: Base-Base interactions energy: -500.995 where: short stacking energy: -200.825 Base-Backbone interact. energy: -1.337 local terms energy: -197.828112 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 9.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -604.642863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.565157 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.265 local terms energy: -194.164741 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -863.148394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.148394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.937406 (E_RNA) where: Base-Base interactions energy: -615.274 where: short stacking energy: -257.358 Base-Backbone interact. energy: -0.207 local terms energy: -257.456722 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -73.737 Dist. restrs. and SS energy: 9.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -855.518694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.518694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.164249 (E_RNA) where: Base-Base interactions energy: -604.162 where: short stacking energy: -243.667 Base-Backbone interact. energy: -0.845 local terms energy: -257.157070 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -857.433474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.433474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.048786 (E_RNA) where: Base-Base interactions energy: -607.275 where: short stacking energy: -249.069 Base-Backbone interact. energy: -0.293 local terms energy: -257.481682 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -76.066 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -789.731078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.731078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.720583 (E_RNA) where: Base-Base interactions energy: -564.043 where: short stacking energy: -208.104 Base-Backbone interact. energy: -1.535 local terms energy: -227.142353 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -753.270951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.270951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.728752 (E_RNA) where: Base-Base interactions energy: -521.088 where: short stacking energy: -199.898 Base-Backbone interact. energy: -0.779 local terms energy: -233.861861 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -751.891921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.891921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.485836 (E_RNA) where: Base-Base interactions energy: -537.755 where: short stacking energy: -192.995 Base-Backbone interact. energy: -0.013 local terms energy: -214.718057 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -729.276083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.276083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.634635 (E_RNA) where: Base-Base interactions energy: -532.437 where: short stacking energy: -205.875 Base-Backbone interact. energy: -1.262 local terms energy: -201.935841 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -675.395824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.395824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.951439 (E_RNA) where: Base-Base interactions energy: -461.896 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.544 local terms energy: -220.511569 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -693.516888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.516888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.560859 (E_RNA) where: Base-Base interactions energy: -506.760 where: short stacking energy: -206.501 Base-Backbone interact. energy: -1.518 local terms energy: -198.283031 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 13.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -641.524287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.524287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.133644 (E_RNA) where: Base-Base interactions energy: -464.796 where: short stacking energy: -180.609 Base-Backbone interact. energy: 1.022 local terms energy: -183.359335 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -867.035742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.035742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.164028 (E_RNA) where: Base-Base interactions energy: -613.196 where: short stacking energy: -253.392 Base-Backbone interact. energy: -1.905 local terms energy: -258.063216 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -858.855034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.855034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.516585 (E_RNA) where: Base-Base interactions energy: -620.749 where: short stacking energy: -255.739 Base-Backbone interact. energy: 1.128 local terms energy: -244.895238 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -837.219559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.219559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.315558 (E_RNA) where: Base-Base interactions energy: -606.002 where: short stacking energy: -242.421 Base-Backbone interact. energy: -1.194 local terms energy: -243.119535 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -70.283 Dist. restrs. and SS energy: 13.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -774.382439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.382439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.354382 (E_RNA) where: Base-Base interactions energy: -554.925 where: short stacking energy: -223.713 Base-Backbone interact. energy: -1.362 local terms energy: -222.066775 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -749.394968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.394968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.440655 (E_RNA) where: Base-Base interactions energy: -541.243 where: short stacking energy: -203.837 Base-Backbone interact. energy: -0.760 local terms energy: -208.437085 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -741.109812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.109812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.661855 (E_RNA) where: Base-Base interactions energy: -538.535 where: short stacking energy: -218.271 Base-Backbone interact. energy: -1.397 local terms energy: -203.729847 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 2.552 (S_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: 123 Temperature: 1.200000 Total energy: -730.671134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.671134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.425294 (E_RNA) where: Base-Base interactions energy: -517.391 where: short stacking energy: -199.954 Base-Backbone interact. energy: 1.128 local terms energy: -218.161468 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -700.446699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.446699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.950969 (E_RNA) where: Base-Base interactions energy: -513.648 where: short stacking energy: -206.341 Base-Backbone interact. energy: -1.133 local terms energy: -196.169804 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -57.964 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -663.250037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.250037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.089795 (E_RNA) where: Base-Base interactions energy: -477.337 where: short stacking energy: -185.930 Base-Backbone interact. energy: -0.287 local terms energy: -194.466456 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -614.051103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.051103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.185197 (E_RNA) where: Base-Base interactions energy: -455.298 where: short stacking energy: -180.953 Base-Backbone interact. energy: -0.564 local terms energy: -168.323322 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -883.879516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.879516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.940429 (E_RNA) where: Base-Base interactions energy: -623.391 where: short stacking energy: -259.624 Base-Backbone interact. energy: -0.899 local terms energy: -264.649695 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -840.145826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.145826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.877546 (E_RNA) where: Base-Base interactions energy: -606.691 where: short stacking energy: -260.347 Base-Backbone interact. energy: -0.661 local terms energy: -240.525502 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -69.719 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -828.730348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.730348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.272450 (E_RNA) where: Base-Base interactions energy: -600.491 where: short stacking energy: -254.115 Base-Backbone interact. energy: 0.577 local terms energy: -240.357960 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -73.149 Dist. restrs. and SS energy: 11.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -774.750093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.750093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.815108 (E_RNA) where: Base-Base interactions energy: -565.228 where: short stacking energy: -216.837 Base-Backbone interact. energy: -1.868 local terms energy: -210.718799 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -55.841 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -759.880546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.880546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.827859 (E_RNA) where: Base-Base interactions energy: -540.622 where: short stacking energy: -205.571 Base-Backbone interact. energy: -0.065 local terms energy: -222.140964 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -728.659010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.659010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.988389 (E_RNA) where: Base-Base interactions energy: -522.031 where: short stacking energy: -196.905 Base-Backbone interact. energy: -2.000 local terms energy: -205.957688 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -719.180504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.180504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.456152 (E_RNA) where: Base-Base interactions energy: -522.379 where: short stacking energy: -209.362 Base-Backbone interact. energy: 2.041 local terms energy: -203.117915 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -696.032486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.032486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.524224 (E_RNA) where: Base-Base interactions energy: -505.259 where: short stacking energy: -198.184 Base-Backbone interact. energy: -0.815 local terms energy: -190.449599 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -644.752743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.752743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.892962 (E_RNA) where: Base-Base interactions energy: -469.694 where: short stacking energy: -179.088 Base-Backbone interact. energy: -1.153 local terms energy: -181.045093 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -647.316893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.316893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.656294 (E_RNA) where: Base-Base interactions energy: -480.256 where: short stacking energy: -181.605 Base-Backbone interact. energy: -1.430 local terms energy: -169.969952 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -872.238883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.238883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.733377 (E_RNA) where: Base-Base interactions energy: -619.252 where: short stacking energy: -251.479 Base-Backbone interact. energy: -1.228 local terms energy: -257.253858 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -862.146831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.146831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.821110 (E_RNA) where: Base-Base interactions energy: -612.377 where: short stacking energy: -249.189 Base-Backbone interact. energy: -0.877 local terms energy: -255.566901 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -67.833 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -851.144681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.144681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.414664 (E_RNA) where: Base-Base interactions energy: -610.975 where: short stacking energy: -262.393 Base-Backbone interact. energy: -0.853 local terms energy: -252.586827 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -74.026 Dist. restrs. and SS energy: 13.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -772.016217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.016217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.264559 (E_RNA) where: Base-Base interactions energy: -550.330 where: short stacking energy: -217.027 Base-Backbone interact. energy: 2.363 local terms energy: -228.297785 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -771.971172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.971172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.535986 (E_RNA) where: Base-Base interactions energy: -548.304 where: short stacking energy: -216.215 Base-Backbone interact. energy: -0.381 local terms energy: -224.851769 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -752.903262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.903262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.734037 (E_RNA) where: Base-Base interactions energy: -531.489 where: short stacking energy: -217.287 Base-Backbone interact. energy: 1.991 local terms energy: -234.235602 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: 10.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -720.398665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.398665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.950192 (E_RNA) where: Base-Base interactions energy: -521.236 where: short stacking energy: -191.906 Base-Backbone interact. energy: 0.627 local terms energy: -201.341729 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -699.709662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.709662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.453657 (E_RNA) where: Base-Base interactions energy: -513.670 where: short stacking energy: -198.934 Base-Backbone interact. energy: 1.555 local terms energy: -190.338450 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -55.108 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -642.803795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.803795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.883029 (E_RNA) where: Base-Base interactions energy: -458.298 where: short stacking energy: -179.751 Base-Backbone interact. energy: -0.620 local terms energy: -192.964986 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -651.204961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.204961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.347034 (E_RNA) where: Base-Base interactions energy: -475.620 where: short stacking energy: -185.119 Base-Backbone interact. energy: 0.428 local terms energy: -185.155000 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -859.983775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.983775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.975240 (E_RNA) where: Base-Base interactions energy: -615.302 where: short stacking energy: -247.205 Base-Backbone interact. energy: -0.686 local terms energy: -252.987516 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -861.164565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.164565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.143096 (E_RNA) where: Base-Base interactions energy: -615.793 where: short stacking energy: -257.948 Base-Backbone interact. energy: 1.931 local terms energy: -256.280458 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -73.563 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -838.919347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.919347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.636546 (E_RNA) where: Base-Base interactions energy: -600.029 where: short stacking energy: -247.756 Base-Backbone interact. energy: 0.347 local terms energy: -248.954965 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -804.251905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.251905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.849112 (E_RNA) where: Base-Base interactions energy: -565.330 where: short stacking energy: -217.170 Base-Backbone interact. energy: -1.304 local terms energy: -239.215810 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -762.021292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.021292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.292092 (E_RNA) where: Base-Base interactions energy: -549.777 where: short stacking energy: -219.173 Base-Backbone interact. energy: -0.842 local terms energy: -213.673720 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -742.186046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.186046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.587191 (E_RNA) where: Base-Base interactions energy: -537.083 where: short stacking energy: -212.997 Base-Backbone interact. energy: 0.964 local terms energy: -211.468435 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -724.836014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.836014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.060305 (E_RNA) where: Base-Base interactions energy: -522.656 where: short stacking energy: -201.189 Base-Backbone interact. energy: -0.828 local terms energy: -202.576910 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -703.310459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.310459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.376195 (E_RNA) where: Base-Base interactions energy: -506.668 where: short stacking energy: -204.764 Base-Backbone interact. energy: -0.757 local terms energy: -196.951557 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -681.554414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.554414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.716747 (E_RNA) where: Base-Base interactions energy: -484.057 where: short stacking energy: -197.253 Base-Backbone interact. energy: 2.441 local terms energy: -203.100207 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -620.985299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.985299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.916387 (E_RNA) where: Base-Base interactions energy: -456.180 where: short stacking energy: -189.667 Base-Backbone interact. energy: 0.438 local terms energy: -177.174349 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 11.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -850.379741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.379741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.058223 (E_RNA) where: Base-Base interactions energy: -608.526 where: short stacking energy: -243.098 Base-Backbone interact. energy: -1.744 local terms energy: -246.787903 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -851.468174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.468174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.156574 (E_RNA) where: Base-Base interactions energy: -612.054 where: short stacking energy: -252.540 Base-Backbone interact. energy: 0.805 local terms energy: -252.907773 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 12.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -838.332440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.332440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.048405 (E_RNA) where: Base-Base interactions energy: -609.388 where: short stacking energy: -248.337 Base-Backbone interact. energy: -1.266 local terms energy: -235.394077 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -772.646276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.646276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.176947 (E_RNA) where: Base-Base interactions energy: -551.032 where: short stacking energy: -227.031 Base-Backbone interact. energy: -0.292 local terms energy: -226.852852 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -770.208987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.208987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.411430 (E_RNA) where: Base-Base interactions energy: -542.824 where: short stacking energy: -221.312 Base-Backbone interact. energy: -0.601 local terms energy: -230.985970 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -67.290 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -725.697063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.697063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.833787 (E_RNA) where: Base-Base interactions energy: -519.679 where: short stacking energy: -212.891 Base-Backbone interact. energy: -0.558 local terms energy: -206.596535 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -714.603688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.603688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.805526 (E_RNA) where: Base-Base interactions energy: -516.896 where: short stacking energy: -207.019 Base-Backbone interact. energy: -1.814 local terms energy: -207.095206 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -692.775094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.775094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.313541 (E_RNA) where: Base-Base interactions energy: -497.329 where: short stacking energy: -198.066 Base-Backbone interact. energy: 3.326 local terms energy: -202.310435 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -656.075486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.075486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.863308 (E_RNA) where: Base-Base interactions energy: -459.734 where: short stacking energy: -173.029 Base-Backbone interact. energy: 0.807 local terms energy: -205.936586 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -600.743663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.629625 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -181.398 Base-Backbone interact. energy: 1.211 local terms energy: -186.343206 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 10.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -874.769777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.769777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.538930 (E_RNA) where: Base-Base interactions energy: -641.566 where: short stacking energy: -271.939 Base-Backbone interact. energy: -0.388 local terms energy: -249.584800 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -71.369 Dist. restrs. and SS energy: 16.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -861.519816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.519816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.088546 (E_RNA) where: Base-Base interactions energy: -622.632 where: short stacking energy: -245.838 Base-Backbone interact. energy: -0.673 local terms energy: -243.783847 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -69.137 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -841.214851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.214851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.773763 (E_RNA) where: Base-Base interactions energy: -606.801 where: short stacking energy: -248.913 Base-Backbone interact. energy: -0.758 local terms energy: -241.215667 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -775.305979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.305979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.065846 (E_RNA) where: Base-Base interactions energy: -544.896 where: short stacking energy: -222.947 Base-Backbone interact. energy: 1.285 local terms energy: -232.455091 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -760.924933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.924933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.340256 (E_RNA) where: Base-Base interactions energy: -552.106 where: short stacking energy: -223.386 Base-Backbone interact. energy: -0.586 local terms energy: -208.648478 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -752.559689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.559689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.179884 (E_RNA) where: Base-Base interactions energy: -559.094 where: short stacking energy: -221.020 Base-Backbone interact. energy: -0.934 local terms energy: -193.151595 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -736.627239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.627239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.904929 (E_RNA) where: Base-Base interactions energy: -534.448 where: short stacking energy: -204.749 Base-Backbone interact. energy: 0.626 local terms energy: -204.083029 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -734.324795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.324795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.056080 (E_RNA) where: Base-Base interactions energy: -538.845 where: short stacking energy: -215.264 Base-Backbone interact. energy: 0.345 local terms energy: -203.556569 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -636.563984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.563984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.572955 (E_RNA) where: Base-Base interactions energy: -467.022 where: short stacking energy: -179.324 Base-Backbone interact. energy: -0.550 local terms energy: -184.001609 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 15.009 (S_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: 128 Temperature: 1.350000 Total energy: -655.759087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.759087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.506107 (E_RNA) where: Base-Base interactions energy: -459.991 where: short stacking energy: -179.780 Base-Backbone interact. energy: -0.403 local terms energy: -198.111777 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -880.570655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.570655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.162356 (E_RNA) where: Base-Base interactions energy: -625.313 where: short stacking energy: -258.707 Base-Backbone interact. energy: -0.840 local terms energy: -266.009332 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -75.073 Dist. restrs. and SS energy: 11.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -859.168523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.168523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.406619 (E_RNA) where: Base-Base interactions energy: -608.422 where: short stacking energy: -247.313 Base-Backbone interact. energy: -0.679 local terms energy: -257.306356 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -74.913 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -845.390777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.390777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.227629 (E_RNA) where: Base-Base interactions energy: -622.499 where: short stacking energy: -262.206 Base-Backbone interact. energy: -0.193 local terms energy: -230.535918 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -779.496751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.496751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.912175 (E_RNA) where: Base-Base interactions energy: -558.255 where: short stacking energy: -224.399 Base-Backbone interact. energy: -1.512 local terms energy: -222.145583 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -753.455621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.455621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.449797 (E_RNA) where: Base-Base interactions energy: -557.572 where: short stacking energy: -221.868 Base-Backbone interact. energy: 4.138 local terms energy: -202.015761 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -750.030068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.030068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.579643 (E_RNA) where: Base-Base interactions energy: -549.150 where: short stacking energy: -195.609 Base-Backbone interact. energy: -0.966 local terms energy: -202.463829 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -727.115078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.115078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.097826 (E_RNA) where: Base-Base interactions energy: -515.622 where: short stacking energy: -204.080 Base-Backbone interact. energy: 1.121 local terms energy: -215.596972 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -712.358160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.358160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.595311 (E_RNA) where: Base-Base interactions energy: -496.897 where: short stacking energy: -193.915 Base-Backbone interact. energy: -1.413 local terms energy: -215.285200 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -637.293542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.293542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.626103 (E_RNA) where: Base-Base interactions energy: -455.871 where: short stacking energy: -175.149 Base-Backbone interact. energy: -0.122 local terms energy: -186.633495 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -661.323195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.323195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.305358 (E_RNA) where: Base-Base interactions energy: -480.057 where: short stacking energy: -196.380 Base-Backbone interact. energy: -0.558 local terms energy: -188.691103 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -857.845535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.845535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.364068 (E_RNA) where: Base-Base interactions energy: -627.605 where: short stacking energy: -259.339 Base-Backbone interact. energy: -0.599 local terms energy: -246.159668 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -74.028 Dist. restrs. and SS energy: 16.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -847.605478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.605478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.556664 (E_RNA) where: Base-Base interactions energy: -604.599 where: short stacking energy: -240.889 Base-Backbone interact. energy: -0.926 local terms energy: -249.031861 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -846.744193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.744193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.214429 (E_RNA) where: Base-Base interactions energy: -611.235 where: short stacking energy: -258.558 Base-Backbone interact. energy: -0.327 local terms energy: -245.652639 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: 10.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -762.883707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.883707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.298693 (E_RNA) where: Base-Base interactions energy: -544.758 where: short stacking energy: -208.947 Base-Backbone interact. energy: -0.895 local terms energy: -217.646282 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -755.395666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.395666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.409088 (E_RNA) where: Base-Base interactions energy: -559.014 where: short stacking energy: -217.321 Base-Backbone interact. energy: -0.460 local terms energy: -196.935593 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -742.256167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.256167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.231298 (E_RNA) where: Base-Base interactions energy: -521.790 where: short stacking energy: -212.198 Base-Backbone interact. energy: -0.364 local terms energy: -221.077061 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -57.457 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -725.923774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.923774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.174296 (E_RNA) where: Base-Base interactions energy: -525.347 where: short stacking energy: -203.067 Base-Backbone interact. energy: -0.596 local terms energy: -201.231978 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -710.678217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.678217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.108866 (E_RNA) where: Base-Base interactions energy: -517.457 where: short stacking energy: -191.398 Base-Backbone interact. energy: 2.801 local terms energy: -200.452608 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -661.392241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.392241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.315438 (E_RNA) where: Base-Base interactions energy: -459.691 where: short stacking energy: -170.048 Base-Backbone interact. energy: -1.585 local terms energy: -204.039326 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -642.259453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.259453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.848760 (E_RNA) where: Base-Base interactions energy: -460.310 where: short stacking energy: -178.905 Base-Backbone interact. energy: -0.799 local terms energy: -189.739595 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 8.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -872.792590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.792590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.967692 (E_RNA) where: Base-Base interactions energy: -620.972 where: short stacking energy: -257.755 Base-Backbone interact. energy: -0.369 local terms energy: -261.626329 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -75.847 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -864.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.696078 (E_RNA) where: Base-Base interactions energy: -618.333 where: short stacking energy: -251.077 Base-Backbone interact. energy: -0.566 local terms energy: -248.797239 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -69.455 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -841.307913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.307913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.603701 (E_RNA) where: Base-Base interactions energy: -601.329 where: short stacking energy: -238.535 Base-Backbone interact. energy: -0.673 local terms energy: -246.601405 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -71.556 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -777.214916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.214916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.516269 (E_RNA) where: Base-Base interactions energy: -544.665 where: short stacking energy: -220.958 Base-Backbone interact. energy: -0.686 local terms energy: -234.165149 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -756.226594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.226594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.251193 (E_RNA) where: Base-Base interactions energy: -540.849 where: short stacking energy: -204.930 Base-Backbone interact. energy: 0.348 local terms energy: -216.750345 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -735.668484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.668484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.576177 (E_RNA) where: Base-Base interactions energy: -529.915 where: short stacking energy: -221.326 Base-Backbone interact. energy: -1.042 local terms energy: -209.619343 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -734.460934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.460934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.749546 (E_RNA) where: Base-Base interactions energy: -528.038 where: short stacking energy: -216.558 Base-Backbone interact. energy: 6.480 local terms energy: -215.191743 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -695.610608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.610608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.248308 (E_RNA) where: Base-Base interactions energy: -508.857 where: short stacking energy: -192.050 Base-Backbone interact. energy: -0.837 local terms energy: -195.553616 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -670.562581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.562581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.267494 (E_RNA) where: Base-Base interactions energy: -497.692 where: short stacking energy: -188.598 Base-Backbone interact. energy: 0.404 local terms energy: -173.979253 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -652.712730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.712730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.337433 (E_RNA) where: Base-Base interactions energy: -488.669 where: short stacking energy: -198.561 Base-Backbone interact. energy: -1.237 local terms energy: -168.431598 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -873.208508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.208508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.186329 (E_RNA) where: Base-Base interactions energy: -623.851 where: short stacking energy: -256.769 Base-Backbone interact. energy: -0.750 local terms energy: -256.585325 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -858.172704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.172704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.449984 (E_RNA) where: Base-Base interactions energy: -613.759 where: short stacking energy: -256.961 Base-Backbone interact. energy: -0.576 local terms energy: -257.114994 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -78.525 Dist. restrs. and SS energy: 13.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -833.109529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.109529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.261932 (E_RNA) where: Base-Base interactions energy: -590.063 where: short stacking energy: -247.740 Base-Backbone interact. energy: -0.419 local terms energy: -249.779989 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -771.294795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.294795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.884680 (E_RNA) where: Base-Base interactions energy: -550.028 where: short stacking energy: -213.084 Base-Backbone interact. energy: -0.442 local terms energy: -222.414704 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -776.038514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.038514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.584322 (E_RNA) where: Base-Base interactions energy: -553.357 where: short stacking energy: -223.277 Base-Backbone interact. energy: -1.058 local terms energy: -223.168897 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -59.066 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -756.387926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.387926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.074952 (E_RNA) where: Base-Base interactions energy: -536.387 where: short stacking energy: -210.694 Base-Backbone interact. energy: 1.507 local terms energy: -223.194558 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -61.117 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -770.061824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.061824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.786450 (E_RNA) where: Base-Base interactions energy: -541.714 where: short stacking energy: -210.459 Base-Backbone interact. energy: -0.572 local terms energy: -230.500220 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -703.871025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.871025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.268258 (E_RNA) where: Base-Base interactions energy: -505.475 where: short stacking energy: -202.781 Base-Backbone interact. energy: 3.079 local terms energy: -208.871652 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -676.117770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.117770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.235207 (E_RNA) where: Base-Base interactions energy: -478.824 where: short stacking energy: -186.502 Base-Backbone interact. energy: 1.341 local terms energy: -202.752208 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -642.663089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.663089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.576816 (E_RNA) where: Base-Base interactions energy: -467.084 where: short stacking energy: -189.340 Base-Backbone interact. energy: -1.031 local terms energy: -184.461691 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -884.817976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.817976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.696304 (E_RNA) where: Base-Base interactions energy: -620.038 where: short stacking energy: -259.396 Base-Backbone interact. energy: -0.458 local terms energy: -269.200716 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -77.797 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -871.855822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.855822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.396127 (E_RNA) where: Base-Base interactions energy: -624.099 where: short stacking energy: -248.466 Base-Backbone interact. energy: -0.575 local terms energy: -253.721673 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -73.608 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -822.270408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.270408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.962955 (E_RNA) where: Base-Base interactions energy: -583.506 where: short stacking energy: -254.880 Base-Backbone interact. energy: -0.951 local terms energy: -250.505264 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: 12.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -780.470845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.470845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.604930 (E_RNA) where: Base-Base interactions energy: -563.068 where: short stacking energy: -226.670 Base-Backbone interact. energy: -0.729 local terms energy: -219.807736 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -752.835974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.835974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.336639 (E_RNA) where: Base-Base interactions energy: -543.911 where: short stacking energy: -213.287 Base-Backbone interact. energy: 0.966 local terms energy: -210.391995 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -59.884 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -746.558649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.558649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.077766 (E_RNA) where: Base-Base interactions energy: -534.084 where: short stacking energy: -217.388 Base-Backbone interact. energy: 0.133 local terms energy: -213.125955 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -752.245172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.245172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.843048 (E_RNA) where: Base-Base interactions energy: -551.956 where: short stacking energy: -226.564 Base-Backbone interact. energy: -0.359 local terms energy: -202.528563 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -691.484681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.484681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.036267 (E_RNA) where: Base-Base interactions energy: -497.106 where: short stacking energy: -202.388 Base-Backbone interact. energy: 0.902 local terms energy: -202.832463 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -655.370158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.370158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.453733 (E_RNA) where: Base-Base interactions energy: -474.587 where: short stacking energy: -187.611 Base-Backbone interact. energy: -0.128 local terms energy: -186.739151 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -638.777565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.777565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.869624 (E_RNA) where: Base-Base interactions energy: -476.685 where: short stacking energy: -189.781 Base-Backbone interact. energy: 1.619 local terms energy: -169.802991 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -878.141796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.141796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.622837 (E_RNA) where: Base-Base interactions energy: -622.677 where: short stacking energy: -261.249 Base-Backbone interact. energy: -1.000 local terms energy: -259.945158 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -861.406542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.406542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.603674 (E_RNA) where: Base-Base interactions energy: -616.787 where: short stacking energy: -247.365 Base-Backbone interact. energy: -0.154 local terms energy: -250.662527 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -799.866318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.866318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.681028 (E_RNA) where: Base-Base interactions energy: -560.876 where: short stacking energy: -219.665 Base-Backbone interact. energy: -0.548 local terms energy: -239.256643 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -820.725499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.725499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.597674 (E_RNA) where: Base-Base interactions energy: -578.718 where: short stacking energy: -238.610 Base-Backbone interact. energy: 0.063 local terms energy: -260.942651 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: 18.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -747.731143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.731143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.628204 (E_RNA) where: Base-Base interactions energy: -524.169 where: short stacking energy: -193.967 Base-Backbone interact. energy: 2.844 local terms energy: -229.302465 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -757.445632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.445632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.989001 (E_RNA) where: Base-Base interactions energy: -543.490 where: short stacking energy: -213.663 Base-Backbone interact. energy: -0.726 local terms energy: -214.773661 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -770.179891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.179891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.286747 (E_RNA) where: Base-Base interactions energy: -558.427 where: short stacking energy: -227.356 Base-Backbone interact. energy: -0.924 local terms energy: -215.935724 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -66.008 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -684.494866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.494866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.558052 (E_RNA) where: Base-Base interactions energy: -493.941 where: short stacking energy: -195.329 Base-Backbone interact. energy: -0.134 local terms energy: -199.483408 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -655.772576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.772576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.049234 (E_RNA) where: Base-Base interactions energy: -477.124 where: short stacking energy: -186.772 Base-Backbone interact. energy: -1.182 local terms energy: -183.742666 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -652.664466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.664466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.203590 (E_RNA) where: Base-Base interactions energy: -479.263 where: short stacking energy: -184.467 Base-Backbone interact. energy: -2.025 local terms energy: -174.915571 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -870.516379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.516379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.624542 (E_RNA) where: Base-Base interactions energy: -621.762 where: short stacking energy: -256.267 Base-Backbone interact. energy: -0.903 local terms energy: -252.959401 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -72.994 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -856.081723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.081723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.590122 (E_RNA) where: Base-Base interactions energy: -609.000 where: short stacking energy: -239.219 Base-Backbone interact. energy: -1.618 local terms energy: -250.972535 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -799.622207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.622207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.356057 (E_RNA) where: Base-Base interactions energy: -577.680 where: short stacking energy: -212.158 Base-Backbone interact. energy: -0.599 local terms energy: -223.076299 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -773.345468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.345468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.406252 (E_RNA) where: Base-Base interactions energy: -553.710 where: short stacking energy: -215.778 Base-Backbone interact. energy: -1.442 local terms energy: -220.254151 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -806.952389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.952389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.896435 (E_RNA) where: Base-Base interactions energy: -580.902 where: short stacking energy: -244.666 Base-Backbone interact. energy: 3.190 local terms energy: -243.184927 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -68.474 Dist. restrs. and SS energy: 13.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -772.265327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.265327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.057319 (E_RNA) where: Base-Base interactions energy: -560.102 where: short stacking energy: -208.401 Base-Backbone interact. energy: -0.845 local terms energy: -212.109816 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -733.197539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.197539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.422856 (E_RNA) where: Base-Base interactions energy: -531.049 where: short stacking energy: -203.299 Base-Backbone interact. energy: 1.928 local terms energy: -207.301907 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -718.851559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.851559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.407612 (E_RNA) where: Base-Base interactions energy: -535.246 where: short stacking energy: -207.085 Base-Backbone interact. energy: -1.181 local terms energy: -192.981202 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 10.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -655.439706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.439706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.573713 (E_RNA) where: Base-Base interactions energy: -470.708 where: short stacking energy: -183.915 Base-Backbone interact. energy: -0.440 local terms energy: -187.426659 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -658.268192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.268192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.946662 (E_RNA) where: Base-Base interactions energy: -457.501 where: short stacking energy: -189.405 Base-Backbone interact. energy: -1.619 local terms energy: -208.826528 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -869.192103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.192103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.675954 (E_RNA) where: Base-Base interactions energy: -617.491 where: short stacking energy: -256.979 Base-Backbone interact. energy: -0.171 local terms energy: -258.013859 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -868.015761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.015761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.148452 (E_RNA) where: Base-Base interactions energy: -604.472 where: short stacking energy: -254.328 Base-Backbone interact. energy: -0.122 local terms energy: -268.554755 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -820.858333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.858333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.474636 (E_RNA) where: Base-Base interactions energy: -569.920 where: short stacking energy: -231.359 Base-Backbone interact. energy: -0.286 local terms energy: -252.268810 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: 1.616 (S_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: 136 Temperature: 1.050000 Total energy: -788.386024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.386024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.593266 (E_RNA) where: Base-Base interactions energy: -557.930 where: short stacking energy: -225.156 Base-Backbone interact. energy: -1.054 local terms energy: -231.609294 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -812.438957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.438957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.205259 (E_RNA) where: Base-Base interactions energy: -572.556 where: short stacking energy: -243.171 Base-Backbone interact. energy: -0.992 local terms energy: -250.657765 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -73.057 Dist. restrs. and SS energy: 11.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -743.839400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.839400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.313902 (E_RNA) where: Base-Base interactions energy: -536.269 where: short stacking energy: -201.360 Base-Backbone interact. energy: 1.000 local terms energy: -209.045354 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -739.095550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.095550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.987359 (E_RNA) where: Base-Base interactions energy: -530.718 where: short stacking energy: -196.177 Base-Backbone interact. energy: -0.794 local terms energy: -210.476043 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -57.410 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -715.471384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.471384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.274165 (E_RNA) where: Base-Base interactions energy: -507.731 where: short stacking energy: -199.393 Base-Backbone interact. energy: -2.132 local terms energy: -210.411203 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -661.964357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.964357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.999860 (E_RNA) where: Base-Base interactions energy: -472.741 where: short stacking energy: -197.661 Base-Backbone interact. energy: -0.464 local terms energy: -195.795460 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -53.726 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -629.622194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.622194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.012335 (E_RNA) where: Base-Base interactions energy: -450.671 where: short stacking energy: -175.323 Base-Backbone interact. energy: 2.694 local terms energy: -188.035121 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -867.779203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.779203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.474496 (E_RNA) where: Base-Base interactions energy: -610.908 where: short stacking energy: -246.886 Base-Backbone interact. energy: 0.203 local terms energy: -267.769415 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -76.359 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -854.986100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.986100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.860639 (E_RNA) where: Base-Base interactions energy: -600.503 where: short stacking energy: -254.184 Base-Backbone interact. energy: -1.071 local terms energy: -260.286304 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -77.012 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -818.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.930729 (E_RNA) where: Base-Base interactions energy: -574.303 where: short stacking energy: -234.522 Base-Backbone interact. energy: -1.229 local terms energy: -247.399217 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -822.979758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.979758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.666739 (E_RNA) where: Base-Base interactions energy: -594.961 where: short stacking energy: -250.541 Base-Backbone interact. energy: -1.206 local terms energy: -241.499336 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -72.698 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -797.337251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.337251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.984097 (E_RNA) where: Base-Base interactions energy: -568.562 where: short stacking energy: -230.630 Base-Backbone interact. energy: -0.884 local terms energy: -228.538451 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -62.848 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -767.547181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.547181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.263185 (E_RNA) where: Base-Base interactions energy: -557.388 where: short stacking energy: -215.893 Base-Backbone interact. energy: -1.993 local terms energy: -210.882207 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -739.320747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.320747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.713980 (E_RNA) where: Base-Base interactions energy: -534.865 where: short stacking energy: -197.133 Base-Backbone interact. energy: 1.181 local terms energy: -211.029718 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -689.073934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.073934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.209892 (E_RNA) where: Base-Base interactions energy: -475.092 where: short stacking energy: -184.471 Base-Backbone interact. energy: -0.440 local terms energy: -216.677628 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -692.831562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.831562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.624191 (E_RNA) where: Base-Base interactions energy: -496.515 where: short stacking energy: -201.434 Base-Backbone interact. energy: -0.849 local terms energy: -199.260520 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -623.801740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.801740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.851945 (E_RNA) where: Base-Base interactions energy: -462.275 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.773 local terms energy: -163.804157 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -864.170549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.170549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.167183 (E_RNA) where: Base-Base interactions energy: -615.241 where: short stacking energy: -256.454 Base-Backbone interact. energy: -0.871 local terms energy: -254.055320 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -870.277645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.277645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.378624 (E_RNA) where: Base-Base interactions energy: -610.409 where: short stacking energy: -246.519 Base-Backbone interact. energy: -0.660 local terms energy: -268.309914 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -75.412 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -830.931718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.931718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.173644 (E_RNA) where: Base-Base interactions energy: -599.311 where: short stacking energy: -255.825 Base-Backbone interact. energy: -1.083 local terms energy: -245.778764 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -77.942 Dist. restrs. and SS energy: 15.242 (S_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: 138 Temperature: 1.050000 Total energy: -804.328339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.328339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.907470 (E_RNA) where: Base-Base interactions energy: -560.441 where: short stacking energy: -216.638 Base-Backbone interact. energy: 2.311 local terms energy: -249.777911 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -62.751 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -758.088216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.088216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.468648 (E_RNA) where: Base-Base interactions energy: -551.276 where: short stacking energy: -216.283 Base-Backbone interact. energy: -0.957 local terms energy: -208.235601 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -745.832497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.832497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.283378 (E_RNA) where: Base-Base interactions energy: -527.469 where: short stacking energy: -194.135 Base-Backbone interact. energy: 1.700 local terms energy: -220.513627 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -723.174721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.174721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.818191 (E_RNA) where: Base-Base interactions energy: -529.226 where: short stacking energy: -207.054 Base-Backbone interact. energy: 0.417 local terms energy: -202.009187 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -671.670331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.670331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.225675 (E_RNA) where: Base-Base interactions energy: -461.676 where: short stacking energy: -190.915 Base-Backbone interact. energy: -0.421 local terms energy: -219.128370 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -692.082183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.082183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.656267 (E_RNA) where: Base-Base interactions energy: -516.945 where: short stacking energy: -212.200 Base-Backbone interact. energy: -0.804 local terms energy: -182.907738 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -663.545917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.545917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.273329 (E_RNA) where: Base-Base interactions energy: -482.513 where: short stacking energy: -189.991 Base-Backbone interact. energy: -1.773 local terms energy: -180.988093 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -874.365775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.365775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.954815 (E_RNA) where: Base-Base interactions energy: -636.650 where: short stacking energy: -258.881 Base-Backbone interact. energy: -0.563 local terms energy: -242.742227 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -73.214 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -847.888939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.888939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.815493 (E_RNA) where: Base-Base interactions energy: -625.117 where: short stacking energy: -260.198 Base-Backbone interact. energy: -1.613 local terms energy: -232.085554 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -68.474 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -847.766374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.766374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.952963 (E_RNA) where: Base-Base interactions energy: -609.642 where: short stacking energy: -265.222 Base-Backbone interact. energy: -0.235 local terms energy: -253.076197 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: 15.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -789.824098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.824098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.092719 (E_RNA) where: Base-Base interactions energy: -559.498 where: short stacking energy: -215.997 Base-Backbone interact. energy: -0.098 local terms energy: -231.497121 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -66.907 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -774.252489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.252489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.554367 (E_RNA) where: Base-Base interactions energy: -556.419 where: short stacking energy: -226.225 Base-Backbone interact. energy: -1.252 local terms energy: -219.883351 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -60.527 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -761.177619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.177619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.470073 (E_RNA) where: Base-Base interactions energy: -539.589 where: short stacking energy: -220.931 Base-Backbone interact. energy: -1.077 local terms energy: -229.803626 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 9.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -719.408293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.408293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.014529 (E_RNA) where: Base-Base interactions energy: -512.825 where: short stacking energy: -218.762 Base-Backbone interact. energy: 0.298 local terms energy: -209.487384 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -61.227 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -696.057150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.057150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.026463 (E_RNA) where: Base-Base interactions energy: -502.777 where: short stacking energy: -194.104 Base-Backbone interact. energy: 0.174 local terms energy: -198.424207 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -661.378506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.378506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.937661 (E_RNA) where: Base-Base interactions energy: -480.894 where: short stacking energy: -205.924 Base-Backbone interact. energy: -1.231 local terms energy: -186.812376 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -660.861551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.861551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.935716 (E_RNA) where: Base-Base interactions energy: -469.494 where: short stacking energy: -179.581 Base-Backbone interact. energy: -0.115 local terms energy: -196.327172 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -869.329599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.329599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.267617 (E_RNA) where: Base-Base interactions energy: -617.549 where: short stacking energy: -252.158 Base-Backbone interact. energy: 0.114 local terms energy: -257.832942 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -853.498316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.498316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.187686 (E_RNA) where: Base-Base interactions energy: -588.107 where: short stacking energy: -248.321 Base-Backbone interact. energy: -1.406 local terms energy: -271.674283 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -801.718662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.718662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.196710 (E_RNA) where: Base-Base interactions energy: -570.317 where: short stacking energy: -216.771 Base-Backbone interact. energy: 0.742 local terms energy: -233.621811 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -826.092161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.092161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.384879 (E_RNA) where: Base-Base interactions energy: -601.031 where: short stacking energy: -258.331 Base-Backbone interact. energy: -0.124 local terms energy: -238.230126 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -78.097 Dist. restrs. and SS energy: 13.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -757.594446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.594446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.023927 (E_RNA) where: Base-Base interactions energy: -540.084 where: short stacking energy: -204.704 Base-Backbone interact. energy: -0.706 local terms energy: -223.233921 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -751.626750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.626750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.396429 (E_RNA) where: Base-Base interactions energy: -541.091 where: short stacking energy: -207.836 Base-Backbone interact. energy: -0.249 local terms energy: -215.056921 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -741.091447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.091447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.660328 (E_RNA) where: Base-Base interactions energy: -526.702 where: short stacking energy: -220.075 Base-Backbone interact. energy: -0.160 local terms energy: -215.797629 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -697.566413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.566413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.174773 (E_RNA) where: Base-Base interactions energy: -494.657 where: short stacking energy: -209.010 Base-Backbone interact. energy: -0.053 local terms energy: -210.465176 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -688.474816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.474816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.644056 (E_RNA) where: Base-Base interactions energy: -496.356 where: short stacking energy: -188.660 Base-Backbone interact. energy: 1.834 local terms energy: -196.122194 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -634.495633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.495633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.794585 (E_RNA) where: Base-Base interactions energy: -472.171 where: short stacking energy: -180.375 Base-Backbone interact. energy: -1.214 local terms energy: -163.409875 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -867.974395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.974395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.955037 (E_RNA) where: Base-Base interactions energy: -613.207 where: short stacking energy: -245.643 Base-Backbone interact. energy: -0.906 local terms energy: -257.842340 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -863.306812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.306812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.301313 (E_RNA) where: Base-Base interactions energy: -612.779 where: short stacking energy: -251.925 Base-Backbone interact. energy: -0.228 local terms energy: -258.294430 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -71.246 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -815.210122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.210122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.245817 (E_RNA) where: Base-Base interactions energy: -586.482 where: short stacking energy: -238.702 Base-Backbone interact. energy: -1.306 local terms energy: -228.457560 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -816.529878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.529878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.602486 (E_RNA) where: Base-Base interactions energy: -584.587 where: short stacking energy: -244.969 Base-Backbone interact. energy: -0.559 local terms energy: -244.456935 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -72.785 Dist. restrs. and SS energy: 13.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -795.080729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.080729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.775556 (E_RNA) where: Base-Base interactions energy: -577.248 where: short stacking energy: -237.476 Base-Backbone interact. energy: -0.181 local terms energy: -219.346523 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -760.833240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.833240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.584427 (E_RNA) where: Base-Base interactions energy: -550.751 where: short stacking energy: -220.061 Base-Backbone interact. energy: -0.133 local terms energy: -212.699621 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -734.396496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.396496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.918656 (E_RNA) where: Base-Base interactions energy: -535.725 where: short stacking energy: -209.154 Base-Backbone interact. energy: 0.795 local terms energy: -206.988412 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -684.291400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.291400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.220636 (E_RNA) where: Base-Base interactions energy: -503.626 where: short stacking energy: -204.937 Base-Backbone interact. energy: -0.489 local terms energy: -187.105327 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -666.976367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.976367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.100945 (E_RNA) where: Base-Base interactions energy: -465.599 where: short stacking energy: -176.455 Base-Backbone interact. energy: 0.165 local terms energy: -202.667292 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -676.791136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.791136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.862321 (E_RNA) where: Base-Base interactions energy: -481.440 where: short stacking energy: -177.983 Base-Backbone interact. energy: 0.577 local terms energy: -197.999078 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -882.388997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.388997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.876920 (E_RNA) where: Base-Base interactions energy: -619.758 where: short stacking energy: -261.014 Base-Backbone interact. energy: -0.477 local terms energy: -270.641947 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -74.374 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -854.592796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.592796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.139453 (E_RNA) where: Base-Base interactions energy: -614.722 where: short stacking energy: -247.941 Base-Backbone interact. energy: -1.754 local terms energy: -242.663169 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -67.029 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -843.391868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.391868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.077222 (E_RNA) where: Base-Base interactions energy: -613.421 where: short stacking energy: -241.217 Base-Backbone interact. energy: -0.232 local terms energy: -246.424960 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: 16.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -779.050618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.050618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.698955 (E_RNA) where: Base-Base interactions energy: -560.946 where: short stacking energy: -224.490 Base-Backbone interact. energy: 0.923 local terms energy: -220.676637 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -760.118552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.118552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.568576 (E_RNA) where: Base-Base interactions energy: -557.364 where: short stacking energy: -221.499 Base-Backbone interact. energy: -0.991 local terms energy: -203.213882 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -808.650919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.650919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.678770 (E_RNA) where: Base-Base interactions energy: -576.777 where: short stacking energy: -231.525 Base-Backbone interact. energy: 3.670 local terms energy: -236.571647 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -733.777755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.777755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.864878 (E_RNA) where: Base-Base interactions energy: -521.150 where: short stacking energy: -212.194 Base-Backbone interact. energy: -0.183 local terms energy: -218.532452 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -707.933542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.933542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.258554 (E_RNA) where: Base-Base interactions energy: -513.712 where: short stacking energy: -197.670 Base-Backbone interact. energy: -1.089 local terms energy: -200.457308 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -56.508 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -692.953590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.953590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.242040 (E_RNA) where: Base-Base interactions energy: -492.261 where: short stacking energy: -189.051 Base-Backbone interact. energy: -0.853 local terms energy: -201.127807 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -646.208479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.208479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.065652 (E_RNA) where: Base-Base interactions energy: -476.710 where: short stacking energy: -174.524 Base-Backbone interact. energy: 0.057 local terms energy: -181.413002 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 11.857 (S_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: 143 Temperature: 0.900000 Total energy: -875.984364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.984364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.823391 (E_RNA) where: Base-Base interactions energy: -621.171 where: short stacking energy: -264.346 Base-Backbone interact. energy: -0.839 local terms energy: -259.813711 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -848.521010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.521010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.024577 (E_RNA) where: Base-Base interactions energy: -610.872 where: short stacking energy: -260.343 Base-Backbone interact. energy: -1.013 local terms energy: -241.139347 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -71.706 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -841.819435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.819435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.531866 (E_RNA) where: Base-Base interactions energy: -608.443 where: short stacking energy: -263.570 Base-Backbone interact. energy: -0.958 local terms energy: -245.130659 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: 12.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -758.272574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.272574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.324097 (E_RNA) where: Base-Base interactions energy: -533.086 where: short stacking energy: -225.506 Base-Backbone interact. energy: -0.587 local terms energy: -231.651573 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -760.202486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.202486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.444776 (E_RNA) where: Base-Base interactions energy: -547.824 where: short stacking energy: -203.101 Base-Backbone interact. energy: -0.130 local terms energy: -213.490943 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -743.876101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.876101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.728591 (E_RNA) where: Base-Base interactions energy: -517.393 where: short stacking energy: -212.193 Base-Backbone interact. energy: -0.985 local terms energy: -232.351121 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -752.297692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.297692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.330092 (E_RNA) where: Base-Base interactions energy: -540.299 where: short stacking energy: -216.758 Base-Backbone interact. energy: -0.609 local terms energy: -214.422879 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -703.962642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.962642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.777868 (E_RNA) where: Base-Base interactions energy: -509.696 where: short stacking energy: -200.169 Base-Backbone interact. energy: -0.383 local terms energy: -204.699709 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 10.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -697.862418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.862418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.516113 (E_RNA) where: Base-Base interactions energy: -499.469 where: short stacking energy: -188.854 Base-Backbone interact. energy: -0.828 local terms energy: -204.218643 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -626.959497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.959497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.331662 (E_RNA) where: Base-Base interactions energy: -457.744 where: short stacking energy: -206.418 Base-Backbone interact. energy: -0.776 local terms energy: -177.811922 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -55.520 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -878.311310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.311310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.655342 (E_RNA) where: Base-Base interactions energy: -631.620 where: short stacking energy: -269.730 Base-Backbone interact. energy: -1.328 local terms energy: -252.707245 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -71.495 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -851.651291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.651291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.827967 (E_RNA) where: Base-Base interactions energy: -598.361 where: short stacking energy: -246.762 Base-Backbone interact. energy: -0.708 local terms energy: -258.758643 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -851.016225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.016225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.569811 (E_RNA) where: Base-Base interactions energy: -609.533 where: short stacking energy: -244.094 Base-Backbone interact. energy: -0.315 local terms energy: -256.721104 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 15.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -783.790134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.790134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.318982 (E_RNA) where: Base-Base interactions energy: -560.711 where: short stacking energy: -237.780 Base-Backbone interact. energy: 0.393 local terms energy: -229.001268 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -772.107721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.107721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.708768 (E_RNA) where: Base-Base interactions energy: -554.627 where: short stacking energy: -229.023 Base-Backbone interact. energy: 3.145 local terms energy: -225.226879 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -768.756241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.756241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.148033 (E_RNA) where: Base-Base interactions energy: -548.525 where: short stacking energy: -207.424 Base-Backbone interact. energy: -1.144 local terms energy: -220.479318 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -57.343 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -717.623206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.623206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.261347 (E_RNA) where: Base-Base interactions energy: -506.597 where: short stacking energy: -186.001 Base-Backbone interact. energy: -0.406 local terms energy: -213.258796 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -720.714489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.714489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.894448 (E_RNA) where: Base-Base interactions energy: -502.233 where: short stacking energy: -195.303 Base-Backbone interact. energy: -1.979 local terms energy: -216.681629 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -59.832 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -677.093459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.093459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.540796 (E_RNA) where: Base-Base interactions energy: -505.294 where: short stacking energy: -184.165 Base-Backbone interact. energy: 1.280 local terms energy: -179.526579 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -653.034238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.034238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.947184 (E_RNA) where: Base-Base interactions energy: -458.788 where: short stacking energy: -179.265 Base-Backbone interact. energy: -0.464 local terms energy: -200.695017 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -874.707929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.707929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.631292 (E_RNA) where: Base-Base interactions energy: -621.977 where: short stacking energy: -249.397 Base-Backbone interact. energy: -0.652 local terms energy: -260.002221 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -871.579651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.579651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.856860 (E_RNA) where: Base-Base interactions energy: -620.362 where: short stacking energy: -248.326 Base-Backbone interact. energy: 2.033 local terms energy: -261.528141 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -835.667661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.667661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.184050 (E_RNA) where: Base-Base interactions energy: -604.705 where: short stacking energy: -263.203 Base-Backbone interact. energy: -0.123 local terms energy: -245.356321 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -72.982 Dist. restrs. and SS energy: 14.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -796.144662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.144662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.295350 (E_RNA) where: Base-Base interactions energy: -557.426 where: short stacking energy: -215.797 Base-Backbone interact. energy: 2.488 local terms energy: -246.356968 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -58.115 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -757.071067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.071067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.350883 (E_RNA) where: Base-Base interactions energy: -536.779 where: short stacking energy: -219.313 Base-Backbone interact. energy: -0.184 local terms energy: -225.387958 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -56.154 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -755.549155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.549155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.379237 (E_RNA) where: Base-Base interactions energy: -525.988 where: short stacking energy: -207.804 Base-Backbone interact. energy: -1.587 local terms energy: -232.804358 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -728.273816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.273816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.621007 (E_RNA) where: Base-Base interactions energy: -523.224 where: short stacking energy: -217.745 Base-Backbone interact. energy: -0.754 local terms energy: -212.642706 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -708.413544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.413544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.048946 (E_RNA) where: Base-Base interactions energy: -503.448 where: short stacking energy: -204.136 Base-Backbone interact. energy: -2.956 local terms energy: -206.644628 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -714.678604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.678604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.780502 (E_RNA) where: Base-Base interactions energy: -533.022 where: short stacking energy: -193.182 Base-Backbone interact. energy: -0.667 local terms energy: -182.091690 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -623.627172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.627172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.423084 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -161.336 Base-Backbone interact. energy: -1.144 local terms energy: -207.525394 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 12.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -864.249644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.249644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.792887 (E_RNA) where: Base-Base interactions energy: -622.653 where: short stacking energy: -267.214 Base-Backbone interact. energy: 0.006 local terms energy: -251.146280 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -868.676995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.676995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.968613 (E_RNA) where: Base-Base interactions energy: -617.484 where: short stacking energy: -271.139 Base-Backbone interact. energy: 1.032 local terms energy: -262.516232 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -77.058 Dist. restrs. and SS energy: 10.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -851.446337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.446337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.518953 (E_RNA) where: Base-Base interactions energy: -614.345 where: short stacking energy: -252.264 Base-Backbone interact. energy: -0.391 local terms energy: -251.783748 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: 15.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -784.009422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.009422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.952686 (E_RNA) where: Base-Base interactions energy: -543.981 where: short stacking energy: -221.696 Base-Backbone interact. energy: -0.699 local terms energy: -246.273364 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -748.156784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.156784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.277512 (E_RNA) where: Base-Base interactions energy: -531.688 where: short stacking energy: -208.866 Base-Backbone interact. energy: -0.424 local terms energy: -221.165818 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -748.427527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.427527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.653463 (E_RNA) where: Base-Base interactions energy: -538.369 where: short stacking energy: -217.428 Base-Backbone interact. energy: -0.825 local terms energy: -214.458914 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -56.544 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -728.108833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.108833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.939212 (E_RNA) where: Base-Base interactions energy: -503.507 where: short stacking energy: -213.833 Base-Backbone interact. energy: 0.573 local terms energy: -232.004600 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -712.839510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.839510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.877197 (E_RNA) where: Base-Base interactions energy: -504.838 where: short stacking energy: -201.174 Base-Backbone interact. energy: -0.225 local terms energy: -208.814819 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -703.568440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.568440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.453289 (E_RNA) where: Base-Base interactions energy: -510.860 where: short stacking energy: -189.089 Base-Backbone interact. energy: 0.444 local terms energy: -194.037892 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -655.966893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.966893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.113425 (E_RNA) where: Base-Base interactions energy: -466.725 where: short stacking energy: -181.982 Base-Backbone interact. energy: -0.684 local terms energy: -193.704577 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -862.714414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.714414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.403769 (E_RNA) where: Base-Base interactions energy: -604.192 where: short stacking energy: -249.754 Base-Backbone interact. energy: -0.427 local terms energy: -265.784809 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -74.774 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -853.288985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.288985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.337723 (E_RNA) where: Base-Base interactions energy: -607.484 where: short stacking energy: -264.200 Base-Backbone interact. energy: -0.027 local terms energy: -255.827494 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -71.344 Dist. restrs. and SS energy: 10.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -844.628341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.628341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.150164 (E_RNA) where: Base-Base interactions energy: -600.058 where: short stacking energy: -248.408 Base-Backbone interact. energy: -0.760 local terms energy: -252.332299 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -77.280 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -781.225532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.225532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.878900 (E_RNA) where: Base-Base interactions energy: -558.655 where: short stacking energy: -229.809 Base-Backbone interact. energy: 0.149 local terms energy: -227.372960 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -747.457785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.457785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.979775 (E_RNA) where: Base-Base interactions energy: -523.196 where: short stacking energy: -208.638 Base-Backbone interact. energy: -1.567 local terms energy: -224.216131 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -757.397870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.397870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.797248 (E_RNA) where: Base-Base interactions energy: -541.597 where: short stacking energy: -203.220 Base-Backbone interact. energy: -0.835 local terms energy: -219.365500 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -728.409303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.409303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.031304 (E_RNA) where: Base-Base interactions energy: -526.468 where: short stacking energy: -204.202 Base-Backbone interact. energy: 4.386 local terms energy: -211.949962 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -58.308 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -719.347500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.347500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.155686 (E_RNA) where: Base-Base interactions energy: -512.828 where: short stacking energy: -205.457 Base-Backbone interact. energy: -0.411 local terms energy: -208.916354 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -712.451073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.451073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.722365 (E_RNA) where: Base-Base interactions energy: -516.579 where: short stacking energy: -198.022 Base-Backbone interact. energy: -0.230 local terms energy: -196.913298 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -639.797266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.797266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.087072 (E_RNA) where: Base-Base interactions energy: -471.634 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.727 local terms energy: -173.725593 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -873.599270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.599270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.771084 (E_RNA) where: Base-Base interactions energy: -611.877 where: short stacking energy: -251.131 Base-Backbone interact. energy: -0.227 local terms energy: -270.667439 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -846.987067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.987067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.350744 (E_RNA) where: Base-Base interactions energy: -597.984 where: short stacking energy: -242.413 Base-Backbone interact. energy: -0.706 local terms energy: -256.660644 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -830.704680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.704680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.362282 (E_RNA) where: Base-Base interactions energy: -595.870 where: short stacking energy: -243.289 Base-Backbone interact. energy: -0.151 local terms energy: -242.341103 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -70.596 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -807.352221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.352221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.191578 (E_RNA) where: Base-Base interactions energy: -566.662 where: short stacking energy: -238.613 Base-Backbone interact. energy: 0.092 local terms energy: -245.621606 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -68.756 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -739.907871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.907871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.753271 (E_RNA) where: Base-Base interactions energy: -523.220 where: short stacking energy: -207.471 Base-Backbone interact. energy: 1.603 local terms energy: -225.136080 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -58.306 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -740.250773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.250773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.110870 (E_RNA) where: Base-Base interactions energy: -528.029 where: short stacking energy: -214.963 Base-Backbone interact. energy: -0.644 local terms energy: -218.438286 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -745.715762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.715762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.891783 (E_RNA) where: Base-Base interactions energy: -536.027 where: short stacking energy: -209.814 Base-Backbone interact. energy: 0.560 local terms energy: -212.424264 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -708.266473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.266473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.513500 (E_RNA) where: Base-Base interactions energy: -514.996 where: short stacking energy: -205.340 Base-Backbone interact. energy: 3.856 local terms energy: -202.373359 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -702.591284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.591284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.526173 (E_RNA) where: Base-Base interactions energy: -522.370 where: short stacking energy: -196.776 Base-Backbone interact. energy: -0.382 local terms energy: -180.774581 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -633.043860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.043860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.987398 (E_RNA) where: Base-Base interactions energy: -452.822 where: short stacking energy: -177.744 Base-Backbone interact. energy: -0.016 local terms energy: -185.149442 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -861.602114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.602114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.282587 (E_RNA) where: Base-Base interactions energy: -610.334 where: short stacking energy: -261.007 Base-Backbone interact. energy: -1.063 local terms energy: -257.884754 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -77.351 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -855.468703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.468703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.083211 (E_RNA) where: Base-Base interactions energy: -603.067 where: short stacking energy: -251.405 Base-Backbone interact. energy: -1.124 local terms energy: -258.892372 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -75.082 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -817.637773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.637773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.674190 (E_RNA) where: Base-Base interactions energy: -589.150 where: short stacking energy: -240.753 Base-Backbone interact. energy: -1.307 local terms energy: -236.217313 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -812.456700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.456700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.058969 (E_RNA) where: Base-Base interactions energy: -577.640 where: short stacking energy: -238.172 Base-Backbone interact. energy: -0.387 local terms energy: -244.031722 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -70.574 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -755.564065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.564065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.932621 (E_RNA) where: Base-Base interactions energy: -547.063 where: short stacking energy: -210.082 Base-Backbone interact. energy: 0.403 local terms energy: -218.272393 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -758.005755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.005755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.198244 (E_RNA) where: Base-Base interactions energy: -545.610 where: short stacking energy: -219.350 Base-Backbone interact. energy: 0.500 local terms energy: -214.087894 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -63.363 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -737.278126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.278126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.477208 (E_RNA) where: Base-Base interactions energy: -532.049 where: short stacking energy: -207.729 Base-Backbone interact. energy: 0.353 local terms energy: -211.781522 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -61.525 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -731.271836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.271836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.760756 (E_RNA) where: Base-Base interactions energy: -529.964 where: short stacking energy: -203.964 Base-Backbone interact. energy: 1.904 local terms energy: -206.700168 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -717.294987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.294987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.612217 (E_RNA) where: Base-Base interactions energy: -503.195 where: short stacking energy: -203.590 Base-Backbone interact. energy: 2.593 local terms energy: -220.009735 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -639.954564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.954564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.784986 (E_RNA) where: Base-Base interactions energy: -449.256 where: short stacking energy: -159.691 Base-Backbone interact. energy: 0.195 local terms energy: -198.723885 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -873.407234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.407234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.970460 (E_RNA) where: Base-Base interactions energy: -633.055 where: short stacking energy: -264.064 Base-Backbone interact. energy: -0.586 local terms energy: -247.329401 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -856.175821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.175821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.695990 (E_RNA) where: Base-Base interactions energy: -607.191 where: short stacking energy: -257.175 Base-Backbone interact. energy: -0.507 local terms energy: -258.997683 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -78.840 Dist. restrs. and SS energy: 10.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -844.537377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.537377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.336834 (E_RNA) where: Base-Base interactions energy: -609.446 where: short stacking energy: -251.117 Base-Backbone interact. energy: -0.549 local terms energy: -242.341280 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -74.397 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -806.870074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.870074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.020011 (E_RNA) where: Base-Base interactions energy: -580.005 where: short stacking energy: -234.451 Base-Backbone interact. energy: -1.714 local terms energy: -235.301159 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -787.589206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.589206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.397339 (E_RNA) where: Base-Base interactions energy: -560.924 where: short stacking energy: -205.687 Base-Backbone interact. energy: -1.885 local terms energy: -226.588116 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -747.272629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.272629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.150109 (E_RNA) where: Base-Base interactions energy: -536.141 where: short stacking energy: -210.086 Base-Backbone interact. energy: 2.240 local terms energy: -221.248715 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -58.367 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -723.726846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.726846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.533452 (E_RNA) where: Base-Base interactions energy: -516.325 where: short stacking energy: -208.096 Base-Backbone interact. energy: -1.574 local terms energy: -212.635029 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -714.437066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.437066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.687317 (E_RNA) where: Base-Base interactions energy: -523.651 where: short stacking energy: -199.983 Base-Backbone interact. energy: -1.973 local terms energy: -190.063402 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -701.283070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.283070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.689995 (E_RNA) where: Base-Base interactions energy: -505.179 where: short stacking energy: -209.756 Base-Backbone interact. energy: -0.156 local terms energy: -197.354941 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -646.481381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.481381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.939374 (E_RNA) where: Base-Base interactions energy: -467.321 where: short stacking energy: -187.846 Base-Backbone interact. energy: -0.864 local terms energy: -183.754714 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -875.570235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.570235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.005790 (E_RNA) where: Base-Base interactions energy: -613.069 where: short stacking energy: -254.075 Base-Backbone interact. energy: -0.898 local terms energy: -270.038921 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -867.375257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.375257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.386753 (E_RNA) where: Base-Base interactions energy: -617.252 where: short stacking energy: -267.033 Base-Backbone interact. energy: -0.779 local terms energy: -259.355550 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -844.774000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.774000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.959672 (E_RNA) where: Base-Base interactions energy: -595.410 where: short stacking energy: -244.470 Base-Backbone interact. energy: -1.250 local terms energy: -255.299104 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -801.236981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.236981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.756892 (E_RNA) where: Base-Base interactions energy: -584.109 where: short stacking energy: -218.913 Base-Backbone interact. energy: -1.132 local terms energy: -217.516076 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -779.327704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.327704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.407119 (E_RNA) where: Base-Base interactions energy: -570.845 where: short stacking energy: -219.707 Base-Backbone interact. energy: -0.398 local terms energy: -216.163522 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -765.615014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.615014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.687649 (E_RNA) where: Base-Base interactions energy: -546.045 where: short stacking energy: -216.811 Base-Backbone interact. energy: 0.035 local terms energy: -227.676680 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -723.896670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.896670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.418584 (E_RNA) where: Base-Base interactions energy: -520.007 where: short stacking energy: -206.942 Base-Backbone interact. energy: 0.714 local terms energy: -214.126189 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -684.438313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.438313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.925111 (E_RNA) where: Base-Base interactions energy: -485.795 where: short stacking energy: -201.687 Base-Backbone interact. energy: 2.735 local terms energy: -205.864617 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -723.282941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.282941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.990605 (E_RNA) where: Base-Base interactions energy: -523.700 where: short stacking energy: -196.569 Base-Backbone interact. energy: 0.292 local terms energy: -204.582602 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -647.343632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.343632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.367494 (E_RNA) where: Base-Base interactions energy: -459.806 where: short stacking energy: -169.896 Base-Backbone interact. energy: -1.116 local terms energy: -191.446068 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -869.426589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.426589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.516848 (E_RNA) where: Base-Base interactions energy: -635.591 where: short stacking energy: -255.664 Base-Backbone interact. energy: -0.618 local terms energy: -240.308165 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -874.476358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.476358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.893027 (E_RNA) where: Base-Base interactions energy: -620.340 where: short stacking energy: -262.339 Base-Backbone interact. energy: 1.188 local terms energy: -263.741209 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -76.480 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -844.009249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.009249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.227172 (E_RNA) where: Base-Base interactions energy: -594.674 where: short stacking energy: -239.282 Base-Backbone interact. energy: -1.144 local terms energy: -257.409007 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -812.904130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.904130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.679985 (E_RNA) where: Base-Base interactions energy: -559.192 where: short stacking energy: -225.821 Base-Backbone interact. energy: -0.965 local terms energy: -255.523059 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -777.433018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.433018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.678841 (E_RNA) where: Base-Base interactions energy: -558.012 where: short stacking energy: -228.756 Base-Backbone interact. energy: -2.678 local terms energy: -221.988541 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -759.923508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.923508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.996661 (E_RNA) where: Base-Base interactions energy: -541.526 where: short stacking energy: -219.675 Base-Backbone interact. energy: 0.763 local terms energy: -229.233588 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -60.266 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -763.280496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.280496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.759199 (E_RNA) where: Base-Base interactions energy: -523.173 where: short stacking energy: -209.149 Base-Backbone interact. energy: -0.670 local terms energy: -239.915980 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -64.453 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -707.501128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.501128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.139299 (E_RNA) where: Base-Base interactions energy: -500.034 where: short stacking energy: -197.058 Base-Backbone interact. energy: -0.697 local terms energy: -215.408007 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -708.210630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.210630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.269407 (E_RNA) where: Base-Base interactions energy: -506.380 where: short stacking energy: -200.338 Base-Backbone interact. energy: -0.615 local terms energy: -207.274242 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -55.957 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -671.372244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.372244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.197860 (E_RNA) where: Base-Base interactions energy: -479.481 where: short stacking energy: -202.306 Base-Backbone interact. energy: -0.826 local terms energy: -198.891106 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -858.594055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.594055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.081769 (E_RNA) where: Base-Base interactions energy: -604.807 where: short stacking energy: -246.493 Base-Backbone interact. energy: -0.382 local terms energy: -260.892650 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -846.165729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.165729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.890213 (E_RNA) where: Base-Base interactions energy: -605.186 where: short stacking energy: -247.393 Base-Backbone interact. energy: -0.594 local terms energy: -250.109613 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -71.683 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -833.797859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.797859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.419186 (E_RNA) where: Base-Base interactions energy: -606.236 where: short stacking energy: -237.937 Base-Backbone interact. energy: -1.546 local terms energy: -232.636639 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -70.241 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -806.582068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.582068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.553556 (E_RNA) where: Base-Base interactions energy: -578.100 where: short stacking energy: -243.681 Base-Backbone interact. energy: -0.545 local terms energy: -232.907762 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -804.864174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.864174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.005524 (E_RNA) where: Base-Base interactions energy: -566.161 where: short stacking energy: -221.755 Base-Backbone interact. energy: 0.159 local terms energy: -241.003851 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -61.388 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -760.186025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.186025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.002679 (E_RNA) where: Base-Base interactions energy: -535.459 where: short stacking energy: -206.793 Base-Backbone interact. energy: -3.071 local terms energy: -223.472597 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -744.513931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.513931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.233886 (E_RNA) where: Base-Base interactions energy: -534.771 where: short stacking energy: -212.960 Base-Backbone interact. energy: -1.440 local terms energy: -219.022887 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -707.723567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.723567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.752004 (E_RNA) where: Base-Base interactions energy: -492.052 where: short stacking energy: -199.643 Base-Backbone interact. energy: -1.423 local terms energy: -223.276456 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -706.909972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.909972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.609862 (E_RNA) where: Base-Base interactions energy: -494.939 where: short stacking energy: -194.056 Base-Backbone interact. energy: -0.858 local terms energy: -214.813642 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -665.991187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.991187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.630791 (E_RNA) where: Base-Base interactions energy: -475.524 where: short stacking energy: -181.918 Base-Backbone interact. energy: 0.335 local terms energy: -196.441951 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -886.055049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.055049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.628556 (E_RNA) where: Base-Base interactions energy: -634.828 where: short stacking energy: -262.642 Base-Backbone interact. energy: -1.521 local terms energy: -256.280080 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -71.320 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -858.581722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.581722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.579573 (E_RNA) where: Base-Base interactions energy: -610.331 where: short stacking energy: -258.970 Base-Backbone interact. energy: -0.841 local terms energy: -258.407856 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -74.102 Dist. restrs. and SS energy: 10.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -821.934880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.934880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.278265 (E_RNA) where: Base-Base interactions energy: -589.276 where: short stacking energy: -240.435 Base-Backbone interact. energy: -0.722 local terms energy: -238.280115 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -803.737462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.737462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.699924 (E_RNA) where: Base-Base interactions energy: -569.200 where: short stacking energy: -238.908 Base-Backbone interact. energy: -0.300 local terms energy: -240.200196 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -781.097349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.097349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.445666 (E_RNA) where: Base-Base interactions energy: -551.189 where: short stacking energy: -210.456 Base-Backbone interact. energy: -2.098 local terms energy: -228.158410 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -745.596669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.596669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.817553 (E_RNA) where: Base-Base interactions energy: -521.085 where: short stacking energy: -192.097 Base-Backbone interact. energy: -1.432 local terms energy: -225.300021 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -719.143389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.143389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.148587 (E_RNA) where: Base-Base interactions energy: -535.600 where: short stacking energy: -220.435 Base-Backbone interact. energy: -0.890 local terms energy: -189.658620 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -57.271 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -749.311075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.311075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.851963 (E_RNA) where: Base-Base interactions energy: -547.557 where: short stacking energy: -217.218 Base-Backbone interact. energy: -2.131 local terms energy: -213.164170 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 13.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -669.156462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.156462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.275678 (E_RNA) where: Base-Base interactions energy: -481.819 where: short stacking energy: -190.389 Base-Backbone interact. energy: -0.215 local terms energy: -193.241767 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -635.885500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.885500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.317980 (E_RNA) where: Base-Base interactions energy: -454.829 where: short stacking energy: -172.298 Base-Backbone interact. energy: 0.372 local terms energy: -186.860373 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -887.636055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.636055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.021777 (E_RNA) where: Base-Base interactions energy: -616.709 where: short stacking energy: -247.741 Base-Backbone interact. energy: -1.786 local terms energy: -274.526307 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -77.257 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -863.764436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.764436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.276594 (E_RNA) where: Base-Base interactions energy: -626.410 where: short stacking energy: -252.904 Base-Backbone interact. energy: -0.408 local terms energy: -245.457983 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -78.365 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -835.108670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.108670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.075632 (E_RNA) where: Base-Base interactions energy: -596.788 where: short stacking energy: -240.329 Base-Backbone interact. energy: -0.718 local terms energy: -243.570477 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -800.012734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.012734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.174561 (E_RNA) where: Base-Base interactions energy: -584.963 where: short stacking energy: -233.839 Base-Backbone interact. energy: 0.895 local terms energy: -222.106853 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -64.110 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -806.111333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.111333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.944907 (E_RNA) where: Base-Base interactions energy: -584.501 where: short stacking energy: -220.011 Base-Backbone interact. energy: 1.059 local terms energy: -223.503288 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -768.655554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.655554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.706253 (E_RNA) where: Base-Base interactions energy: -550.102 where: short stacking energy: -233.500 Base-Backbone interact. energy: -0.855 local terms energy: -222.749344 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -745.429115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.429115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.791865 (E_RNA) where: Base-Base interactions energy: -538.526 where: short stacking energy: -212.801 Base-Backbone interact. energy: -0.747 local terms energy: -207.518415 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -716.840558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.840558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.138375 (E_RNA) where: Base-Base interactions energy: -519.168 where: short stacking energy: -220.688 Base-Backbone interact. energy: 0.347 local terms energy: -209.317051 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 11.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -681.328585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.328585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.807753 (E_RNA) where: Base-Base interactions energy: -470.225 where: short stacking energy: -177.865 Base-Backbone interact. energy: 0.971 local terms energy: -213.553266 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -649.141195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.141195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.450124 (E_RNA) where: Base-Base interactions energy: -461.463 where: short stacking energy: -178.388 Base-Backbone interact. energy: -1.622 local terms energy: -193.365312 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -870.695704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.695704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.443997 (E_RNA) where: Base-Base interactions energy: -613.341 where: short stacking energy: -254.463 Base-Backbone interact. energy: -1.458 local terms energy: -269.645507 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -77.566 Dist. restrs. and SS energy: 13.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -859.981210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.981210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.520365 (E_RNA) where: Base-Base interactions energy: -613.305 where: short stacking energy: -261.281 Base-Backbone interact. energy: -0.340 local terms energy: -255.875712 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -819.214873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.214873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.021113 (E_RNA) where: Base-Base interactions energy: -592.725 where: short stacking energy: -244.068 Base-Backbone interact. energy: 2.863 local terms energy: -235.158539 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -821.755789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.755789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.154264 (E_RNA) where: Base-Base interactions energy: -590.844 where: short stacking energy: -243.672 Base-Backbone interact. energy: -0.459 local terms energy: -235.850955 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -70.636 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -792.198427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.198427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.896036 (E_RNA) where: Base-Base interactions energy: -582.021 where: short stacking energy: -239.051 Base-Backbone interact. energy: -0.558 local terms energy: -210.317382 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -781.836629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.836629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.620651 (E_RNA) where: Base-Base interactions energy: -575.109 where: short stacking energy: -221.481 Base-Backbone interact. energy: 2.630 local terms energy: -223.141351 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 13.784 (S_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: 156 Temperature: 1.200000 Total energy: -733.772436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.772436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.228370 (E_RNA) where: Base-Base interactions energy: -526.193 where: short stacking energy: -216.575 Base-Backbone interact. energy: 1.364 local terms energy: -209.399314 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -730.830083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.830083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.932398 (E_RNA) where: Base-Base interactions energy: -525.162 where: short stacking energy: -208.317 Base-Backbone interact. energy: 3.214 local terms energy: -216.984633 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -672.288200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.288200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.847413 (E_RNA) where: Base-Base interactions energy: -484.353 where: short stacking energy: -192.791 Base-Backbone interact. energy: -0.646 local terms energy: -194.848364 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -666.496203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.496203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.349070 (E_RNA) where: Base-Base interactions energy: -478.027 where: short stacking energy: -173.548 Base-Backbone interact. energy: -1.170 local terms energy: -195.151720 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 7.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -877.669508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.669508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.323888 (E_RNA) where: Base-Base interactions energy: -612.607 where: short stacking energy: -263.072 Base-Backbone interact. energy: -1.238 local terms energy: -272.478719 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -79.199 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -868.561015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.561015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.968408 (E_RNA) where: Base-Base interactions energy: -617.735 where: short stacking energy: -249.341 Base-Backbone interact. energy: -0.663 local terms energy: -256.570618 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -72.753 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -821.235851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.235851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.578090 (E_RNA) where: Base-Base interactions energy: -584.714 where: short stacking energy: -233.270 Base-Backbone interact. energy: -0.457 local terms energy: -243.407554 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -828.389723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.732923 (E_RNA) where: Base-Base interactions energy: -590.271 where: short stacking energy: -235.651 Base-Backbone interact. energy: 0.258 local terms energy: -244.720007 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -66.474 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -799.729785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.729785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.675477 (E_RNA) where: Base-Base interactions energy: -580.921 where: short stacking energy: -214.158 Base-Backbone interact. energy: -0.836 local terms energy: -219.918841 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -756.211743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.211743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.538491 (E_RNA) where: Base-Base interactions energy: -534.595 where: short stacking energy: -230.798 Base-Backbone interact. energy: 1.491 local terms energy: -228.434760 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -742.190579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.190579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.515572 (E_RNA) where: Base-Base interactions energy: -545.567 where: short stacking energy: -219.991 Base-Backbone interact. energy: -2.882 local terms energy: -205.066121 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: 11.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -692.454545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.454545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.538904 (E_RNA) where: Base-Base interactions energy: -487.589 where: short stacking energy: -192.869 Base-Backbone interact. energy: -0.803 local terms energy: -206.146302 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -700.362622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.362622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.451290 (E_RNA) where: Base-Base interactions energy: -514.921 where: short stacking energy: -194.119 Base-Backbone interact. energy: 5.028 local terms energy: -205.558474 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 15.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -661.042000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.042000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.977640 (E_RNA) where: Base-Base interactions energy: -483.054 where: short stacking energy: -181.980 Base-Backbone interact. energy: -0.388 local terms energy: -184.535648 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -864.469924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.469924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.465948 (E_RNA) where: Base-Base interactions energy: -618.140 where: short stacking energy: -259.549 Base-Backbone interact. energy: -0.530 local terms energy: -259.796410 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -79.271 Dist. restrs. and SS energy: 13.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -863.672346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.672346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.088806 (E_RNA) where: Base-Base interactions energy: -617.990 where: short stacking energy: -247.235 Base-Backbone interact. energy: -0.212 local terms energy: -249.886526 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -836.183055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.183055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.395867 (E_RNA) where: Base-Base interactions energy: -601.638 where: short stacking energy: -242.218 Base-Backbone interact. energy: -1.973 local terms energy: -240.784804 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -68.525 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -806.443517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.443517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.469714 (E_RNA) where: Base-Base interactions energy: -580.275 where: short stacking energy: -249.343 Base-Backbone interact. energy: 3.035 local terms energy: -235.229698 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -814.077252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.077252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.826490 (E_RNA) where: Base-Base interactions energy: -575.012 where: short stacking energy: -220.556 Base-Backbone interact. energy: -1.175 local terms energy: -238.640010 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -733.556595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.556595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.424331 (E_RNA) where: Base-Base interactions energy: -520.786 where: short stacking energy: -205.398 Base-Backbone interact. energy: -1.423 local terms energy: -221.214583 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 9.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -782.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.054149 (E_RNA) where: Base-Base interactions energy: -557.236 where: short stacking energy: -230.100 Base-Backbone interact. energy: -3.411 local terms energy: -233.406812 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -661.164627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.164627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.931626 (E_RNA) where: Base-Base interactions energy: -469.702 where: short stacking energy: -193.973 Base-Backbone interact. energy: 0.537 local terms energy: -202.767221 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -704.279765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.279765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.553356 (E_RNA) where: Base-Base interactions energy: -524.864 where: short stacking energy: -196.155 Base-Backbone interact. energy: -1.292 local terms energy: -185.397631 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -649.178875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.178875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.773142 (E_RNA) where: Base-Base interactions energy: -465.403 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.148 local terms energy: -189.221747 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -864.040766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.040766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.393769 (E_RNA) where: Base-Base interactions energy: -618.076 where: short stacking energy: -259.891 Base-Backbone interact. energy: -1.026 local terms energy: -257.292008 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -77.818 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -853.431445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.460570 (E_RNA) where: Base-Base interactions energy: -596.180 where: short stacking energy: -247.159 Base-Backbone interact. energy: -0.347 local terms energy: -263.933021 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -74.111 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -840.387658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.387658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.288489 (E_RNA) where: Base-Base interactions energy: -600.850 where: short stacking energy: -251.367 Base-Backbone interact. energy: -0.118 local terms energy: -248.320497 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -75.152 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -820.091769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.091769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.631000 (E_RNA) where: Base-Base interactions energy: -579.338 where: short stacking energy: -221.953 Base-Backbone interact. energy: -1.752 local terms energy: -239.541344 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -64.553 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -787.820976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.820976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.584760 (E_RNA) where: Base-Base interactions energy: -568.303 where: short stacking energy: -232.678 Base-Backbone interact. energy: -0.234 local terms energy: -226.047894 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -778.374359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.374359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.480097 (E_RNA) where: Base-Base interactions energy: -562.880 where: short stacking energy: -230.891 Base-Backbone interact. energy: -1.322 local terms energy: -227.278225 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: 13.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -751.567093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.567093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.424450 (E_RNA) where: Base-Base interactions energy: -541.560 where: short stacking energy: -211.917 Base-Backbone interact. energy: 0.658 local terms energy: -211.522247 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -701.212976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.212976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.241289 (E_RNA) where: Base-Base interactions energy: -507.497 where: short stacking energy: -213.863 Base-Backbone interact. energy: -1.116 local terms energy: -205.628178 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 13.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -644.836290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.836290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.086625 (E_RNA) where: Base-Base interactions energy: -456.549 where: short stacking energy: -184.072 Base-Backbone interact. energy: 3.007 local terms energy: -201.544622 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 10.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -636.134715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.134715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.200655 (E_RNA) where: Base-Base interactions energy: -465.951 where: short stacking energy: -180.527 Base-Backbone interact. energy: -0.447 local terms energy: -184.803116 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 15.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -850.036042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.036042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.168113 (E_RNA) where: Base-Base interactions energy: -605.011 where: short stacking energy: -254.338 Base-Backbone interact. energy: -0.700 local terms energy: -252.457627 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -72.138 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -854.347865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.347865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.666560 (E_RNA) where: Base-Base interactions energy: -621.285 where: short stacking energy: -241.516 Base-Backbone interact. energy: -1.698 local terms energy: -238.682925 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -829.968853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.968853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.206995 (E_RNA) where: Base-Base interactions energy: -597.027 where: short stacking energy: -232.875 Base-Backbone interact. energy: -1.339 local terms energy: -235.840938 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -829.396549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.396549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.480877 (E_RNA) where: Base-Base interactions energy: -586.271 where: short stacking energy: -246.854 Base-Backbone interact. energy: -2.169 local terms energy: -250.040149 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -69.651 Dist. restrs. and SS energy: 9.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -782.320861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.320861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.670374 (E_RNA) where: Base-Base interactions energy: -563.717 where: short stacking energy: -230.801 Base-Backbone interact. energy: 0.006 local terms energy: -231.960134 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 13.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -769.705309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.705309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.945122 (E_RNA) where: Base-Base interactions energy: -548.106 where: short stacking energy: -212.601 Base-Backbone interact. energy: -0.011 local terms energy: -229.828923 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -711.238278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.238278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.832816 (E_RNA) where: Base-Base interactions energy: -515.752 where: short stacking energy: -190.003 Base-Backbone interact. energy: -0.541 local terms energy: -195.539934 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -684.532515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.532515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.574828 (E_RNA) where: Base-Base interactions energy: -514.546 where: short stacking energy: -208.152 Base-Backbone interact. energy: -1.142 local terms energy: -181.887524 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 13.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -667.361257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.361257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.068450 (E_RNA) where: Base-Base interactions energy: -459.650 where: short stacking energy: -185.842 Base-Backbone interact. energy: 0.423 local terms energy: -210.842133 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -650.489161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.489161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.043298 (E_RNA) where: Base-Base interactions energy: -463.668 where: short stacking energy: -174.438 Base-Backbone interact. energy: -1.427 local terms energy: -192.948406 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -863.960635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.960635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.054458 (E_RNA) where: Base-Base interactions energy: -616.363 where: short stacking energy: -258.304 Base-Backbone interact. energy: -0.926 local terms energy: -253.764949 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -76.369 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -862.312728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.312728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.529973 (E_RNA) where: Base-Base interactions energy: -616.779 where: short stacking energy: -256.595 Base-Backbone interact. energy: 0.399 local terms energy: -256.149806 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -78.747 Dist. restrs. and SS energy: 10.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -838.040285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.040285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.161980 (E_RNA) where: Base-Base interactions energy: -600.918 where: short stacking energy: -237.833 Base-Backbone interact. energy: -2.544 local terms energy: -235.700443 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -68.512 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -825.520865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.520865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.406355 (E_RNA) where: Base-Base interactions energy: -585.044 where: short stacking energy: -245.661 Base-Backbone interact. energy: -0.405 local terms energy: -248.957725 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -74.514 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -771.441404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.441404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.421172 (E_RNA) where: Base-Base interactions energy: -548.504 where: short stacking energy: -220.428 Base-Backbone interact. energy: -1.166 local terms energy: -228.751167 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -780.058698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.058698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.239990 (E_RNA) where: Base-Base interactions energy: -551.265 where: short stacking energy: -220.936 Base-Backbone interact. energy: -0.206 local terms energy: -234.768503 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -65.029 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -717.003529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.003529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.160146 (E_RNA) where: Base-Base interactions energy: -514.154 where: short stacking energy: -206.701 Base-Backbone interact. energy: 0.638 local terms energy: -205.643682 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -676.133422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.133422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.079689 (E_RNA) where: Base-Base interactions energy: -492.539 where: short stacking energy: -194.200 Base-Backbone interact. energy: 0.488 local terms energy: -186.028546 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -704.840877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.840877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.342572 (E_RNA) where: Base-Base interactions energy: -509.291 where: short stacking energy: -199.998 Base-Backbone interact. energy: -0.165 local terms energy: -205.886275 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -60.072 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -661.501688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.501688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.123036 (E_RNA) where: Base-Base interactions energy: -473.724 where: short stacking energy: -182.425 Base-Backbone interact. energy: 0.586 local terms energy: -192.985291 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -862.155769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.155769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.957536 (E_RNA) where: Base-Base interactions energy: -610.816 where: short stacking energy: -255.047 Base-Backbone interact. energy: 0.649 local terms energy: -257.790937 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -867.794631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.794631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.709822 (E_RNA) where: Base-Base interactions energy: -625.487 where: short stacking energy: -248.571 Base-Backbone interact. energy: -2.448 local terms energy: -247.774863 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -69.977 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -840.093137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.093137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.382943 (E_RNA) where: Base-Base interactions energy: -586.797 where: short stacking energy: -260.653 Base-Backbone interact. energy: -1.067 local terms energy: -261.519074 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -816.881817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.881817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.118219 (E_RNA) where: Base-Base interactions energy: -591.907 where: short stacking energy: -224.172 Base-Backbone interact. energy: -0.395 local terms energy: -224.816563 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -787.041507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.041507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.623308 (E_RNA) where: Base-Base interactions energy: -570.847 where: short stacking energy: -235.621 Base-Backbone interact. energy: 6.184 local terms energy: -230.960636 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -783.816676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.816676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.659183 (E_RNA) where: Base-Base interactions energy: -563.816 where: short stacking energy: -215.087 Base-Backbone interact. energy: 0.054 local terms energy: -231.897367 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 11.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -739.500107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.500107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.549916 (E_RNA) where: Base-Base interactions energy: -515.796 where: short stacking energy: -205.882 Base-Backbone interact. energy: -1.770 local terms energy: -223.984035 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -669.468181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.468181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.478703 (E_RNA) where: Base-Base interactions energy: -471.879 where: short stacking energy: -183.419 Base-Backbone interact. energy: 2.357 local terms energy: -201.957534 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -664.346802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.346802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.129252 (E_RNA) where: Base-Base interactions energy: -478.724 where: short stacking energy: -187.216 Base-Backbone interact. energy: -0.699 local terms energy: -189.706156 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -661.751824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.751824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.232248 (E_RNA) where: Base-Base interactions energy: -485.090 where: short stacking energy: -192.258 Base-Backbone interact. energy: 1.688 local terms energy: -195.830572 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 17.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -871.197863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.197863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.438522 (E_RNA) where: Base-Base interactions energy: -628.312 where: short stacking energy: -264.455 Base-Backbone interact. energy: 2.411 local terms energy: -252.537743 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -74.174 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -864.762787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.762787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.766436 (E_RNA) where: Base-Base interactions energy: -614.968 where: short stacking energy: -263.400 Base-Backbone interact. energy: -0.916 local terms energy: -256.882794 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -73.226 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -843.565155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.565155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.080429 (E_RNA) where: Base-Base interactions energy: -608.309 where: short stacking energy: -254.782 Base-Backbone interact. energy: -0.899 local terms energy: -246.871890 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -75.312 Dist. restrs. and SS energy: 12.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -829.975354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.975354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.238155 (E_RNA) where: Base-Base interactions energy: -585.421 where: short stacking energy: -226.379 Base-Backbone interact. energy: -1.642 local terms energy: -243.174795 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -775.350717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.350717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.071677 (E_RNA) where: Base-Base interactions energy: -547.131 where: short stacking energy: -226.804 Base-Backbone interact. energy: -0.619 local terms energy: -236.321645 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -733.157711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.157711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.109019 (E_RNA) where: Base-Base interactions energy: -519.596 where: short stacking energy: -206.173 Base-Backbone interact. energy: 4.233 local terms energy: -221.745860 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -764.802310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.802310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.694241 (E_RNA) where: Base-Base interactions energy: -560.488 where: short stacking energy: -225.291 Base-Backbone interact. energy: -0.616 local terms energy: -210.590395 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -679.405326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.405326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.572453 (E_RNA) where: Base-Base interactions energy: -501.841 where: short stacking energy: -191.690 Base-Backbone interact. energy: -1.103 local terms energy: -179.628579 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -654.837816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.837816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.590913 (E_RNA) where: Base-Base interactions energy: -460.086 where: short stacking energy: -194.112 Base-Backbone interact. energy: -1.325 local terms energy: -202.179432 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -659.610666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.610666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.348320 (E_RNA) where: Base-Base interactions energy: -478.497 where: short stacking energy: -178.864 Base-Backbone interact. energy: 3.646 local terms energy: -195.496857 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 10.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -869.219959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.219959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.824753 (E_RNA) where: Base-Base interactions energy: -619.522 where: short stacking energy: -263.533 Base-Backbone interact. energy: 0.490 local terms energy: -256.793248 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -77.527 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -851.727479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.727479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.442338 (E_RNA) where: Base-Base interactions energy: -617.742 where: short stacking energy: -262.252 Base-Backbone interact. energy: 1.527 local terms energy: -242.227730 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -842.767460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.767460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.977663 (E_RNA) where: Base-Base interactions energy: -590.867 where: short stacking energy: -233.925 Base-Backbone interact. energy: 2.074 local terms energy: -256.184743 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -828.265508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.265508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.800427 (E_RNA) where: Base-Base interactions energy: -580.424 where: short stacking energy: -251.101 Base-Backbone interact. energy: 0.180 local terms energy: -255.556503 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -72.549 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -767.411235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.411235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.594603 (E_RNA) where: Base-Base interactions energy: -535.337 where: short stacking energy: -209.027 Base-Backbone interact. energy: -0.940 local terms energy: -234.317348 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -757.311415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.311415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.276803 (E_RNA) where: Base-Base interactions energy: -552.785 where: short stacking energy: -222.793 Base-Backbone interact. energy: -0.682 local terms energy: -210.809921 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -72.783 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -752.793829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.793829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.762245 (E_RNA) where: Base-Base interactions energy: -552.763 where: short stacking energy: -224.839 Base-Backbone interact. energy: 0.846 local terms energy: -211.845117 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -59.233 Dist. restrs. and SS energy: 10.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -733.703687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.703687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.875113 (E_RNA) where: Base-Base interactions energy: -521.922 where: short stacking energy: -210.569 Base-Backbone interact. energy: -1.317 local terms energy: -213.636178 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -679.681039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.681039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.254225 (E_RNA) where: Base-Base interactions energy: -481.876 where: short stacking energy: -175.590 Base-Backbone interact. energy: -1.760 local terms energy: -205.618904 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -650.331529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.331529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.638165 (E_RNA) where: Base-Base interactions energy: -453.634 where: short stacking energy: -189.586 Base-Backbone interact. energy: -0.340 local terms energy: -200.664645 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -874.590645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.590645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.264127 (E_RNA) where: Base-Base interactions energy: -617.106 where: short stacking energy: -257.524 Base-Backbone interact. energy: 0.032 local terms energy: -267.190539 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: 9.673 (S_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: 165 Temperature: 0.950000 Total energy: -847.896688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.896688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.891220 (E_RNA) where: Base-Base interactions energy: -597.932 where: short stacking energy: -229.505 Base-Backbone interact. energy: -0.503 local terms energy: -250.456736 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -841.055343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.055343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.559866 (E_RNA) where: Base-Base interactions energy: -600.256 where: short stacking energy: -249.953 Base-Backbone interact. energy: -1.535 local terms energy: -245.768358 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -818.726101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.726101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.371685 (E_RNA) where: Base-Base interactions energy: -583.447 where: short stacking energy: -230.131 Base-Backbone interact. energy: -1.356 local terms energy: -242.568441 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -765.664501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.664501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.360346 (E_RNA) where: Base-Base interactions energy: -542.837 where: short stacking energy: -224.604 Base-Backbone interact. energy: -2.423 local terms energy: -227.099992 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -753.472631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.472631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.842691 (E_RNA) where: Base-Base interactions energy: -535.793 where: short stacking energy: -215.648 Base-Backbone interact. energy: -0.157 local terms energy: -225.893088 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -740.354485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.354485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.767053 (E_RNA) where: Base-Base interactions energy: -545.248 where: short stacking energy: -205.816 Base-Backbone interact. energy: -3.851 local terms energy: -204.668990 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: 13.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -683.179212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.179212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.954871 (E_RNA) where: Base-Base interactions energy: -492.314 where: short stacking energy: -206.574 Base-Backbone interact. energy: -0.159 local terms energy: -204.482792 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -54.199 Dist. restrs. and SS energy: 13.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -693.848278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.848278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.503872 (E_RNA) where: Base-Base interactions energy: -498.221 where: short stacking energy: -182.433 Base-Backbone interact. energy: -1.667 local terms energy: -202.615348 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -618.709054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.709054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.718684 (E_RNA) where: Base-Base interactions energy: -458.447 where: short stacking energy: -181.426 Base-Backbone interact. energy: -1.111 local terms energy: -174.161216 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 15.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -862.050441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.050441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.077005 (E_RNA) where: Base-Base interactions energy: -606.626 where: short stacking energy: -247.804 Base-Backbone interact. energy: -0.839 local terms energy: -266.612062 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -77.272 Dist. restrs. and SS energy: 12.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -856.268477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.268477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.757364 (E_RNA) where: Base-Base interactions energy: -620.973 where: short stacking energy: -235.132 Base-Backbone interact. energy: 0.313 local terms energy: -237.097453 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -843.334275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.334275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.780087 (E_RNA) where: Base-Base interactions energy: -602.254 where: short stacking energy: -260.418 Base-Backbone interact. energy: -1.686 local terms energy: -248.839699 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -73.160 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -826.710078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.710078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.183893 (E_RNA) where: Base-Base interactions energy: -594.440 where: short stacking energy: -246.703 Base-Backbone interact. energy: -1.436 local terms energy: -238.307963 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -761.568569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.568569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.073444 (E_RNA) where: Base-Base interactions energy: -546.177 where: short stacking energy: -214.099 Base-Backbone interact. energy: -0.553 local terms energy: -222.344219 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -737.992414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.992414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.128560 (E_RNA) where: Base-Base interactions energy: -529.621 where: short stacking energy: -197.677 Base-Backbone interact. energy: 0.271 local terms energy: -214.779173 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -724.866392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.866392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.842560 (E_RNA) where: Base-Base interactions energy: -555.557 where: short stacking energy: -196.082 Base-Backbone interact. energy: -1.460 local terms energy: -176.825380 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -657.668739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.668739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.581416 (E_RNA) where: Base-Base interactions energy: -475.618 where: short stacking energy: -195.768 Base-Backbone interact. energy: 0.475 local terms energy: -188.438083 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -661.952361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.952361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.229387 (E_RNA) where: Base-Base interactions energy: -482.419 where: short stacking energy: -181.256 Base-Backbone interact. energy: 0.111 local terms energy: -190.922145 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 11.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -652.454364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.454364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.303555 (E_RNA) where: Base-Base interactions energy: -476.860 where: short stacking energy: -176.864 Base-Backbone interact. energy: 0.211 local terms energy: -181.654243 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -850.988170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.988170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.400713 (E_RNA) where: Base-Base interactions energy: -600.007 where: short stacking energy: -251.398 Base-Backbone interact. energy: -0.657 local terms energy: -256.736670 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -856.742040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.742040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.366345 (E_RNA) where: Base-Base interactions energy: -622.602 where: short stacking energy: -240.223 Base-Backbone interact. energy: -2.005 local terms energy: -232.759539 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -67.689 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -833.656116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.656116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.533438 (E_RNA) where: Base-Base interactions energy: -598.923 where: short stacking energy: -251.889 Base-Backbone interact. energy: -0.808 local terms energy: -245.802923 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: 11.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -831.616553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.616553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.126536 (E_RNA) where: Base-Base interactions energy: -585.247 where: short stacking energy: -260.069 Base-Backbone interact. energy: -0.715 local terms energy: -257.164185 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -70.647 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -768.289215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.289215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.006088 (E_RNA) where: Base-Base interactions energy: -551.104 where: short stacking energy: -205.055 Base-Backbone interact. energy: 1.332 local terms energy: -228.234148 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -742.917944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.917944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.967790 (E_RNA) where: Base-Base interactions energy: -548.941 where: short stacking energy: -224.835 Base-Backbone interact. energy: -0.951 local terms energy: -198.075151 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -737.785928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.785928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.974544 (E_RNA) where: Base-Base interactions energy: -546.947 where: short stacking energy: -207.072 Base-Backbone interact. energy: 1.935 local terms energy: -202.962639 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 10.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -676.991838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.991838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.274659 (E_RNA) where: Base-Base interactions energy: -479.809 where: short stacking energy: -181.193 Base-Backbone interact. energy: -2.253 local terms energy: -202.212541 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -648.159983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.159983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.733353 (E_RNA) where: Base-Base interactions energy: -455.070 where: short stacking energy: -185.552 Base-Backbone interact. energy: -0.879 local terms energy: -202.783965 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -648.596066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.596066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.805243 (E_RNA) where: Base-Base interactions energy: -484.085 where: short stacking energy: -195.574 Base-Backbone interact. energy: 0.539 local terms energy: -178.259632 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: 13.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -866.735266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.735266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.463691 (E_RNA) where: Base-Base interactions energy: -625.252 where: short stacking energy: -236.727 Base-Backbone interact. energy: -1.497 local terms energy: -240.714306 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -852.223530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.223530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.408021 (E_RNA) where: Base-Base interactions energy: -597.460 where: short stacking energy: -252.007 Base-Backbone interact. energy: -1.236 local terms energy: -261.711499 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -75.970 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -840.427709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.427709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.061427 (E_RNA) where: Base-Base interactions energy: -588.093 where: short stacking energy: -250.586 Base-Backbone interact. energy: -1.103 local terms energy: -261.864827 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -842.119271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.119271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.612580 (E_RNA) where: Base-Base interactions energy: -593.571 where: short stacking energy: -250.923 Base-Backbone interact. energy: 0.395 local terms energy: -255.436865 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -759.381570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.381570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.817363 (E_RNA) where: Base-Base interactions energy: -528.259 where: short stacking energy: -213.911 Base-Backbone interact. energy: -0.862 local terms energy: -235.696021 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -758.975710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.975710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.668866 (E_RNA) where: Base-Base interactions energy: -551.837 where: short stacking energy: -213.319 Base-Backbone interact. energy: -0.421 local terms energy: -211.410319 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -698.736408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.736408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.546167 (E_RNA) where: Base-Base interactions energy: -485.821 where: short stacking energy: -182.037 Base-Backbone interact. energy: -0.437 local terms energy: -215.288498 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -705.765719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.765719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.323581 (E_RNA) where: Base-Base interactions energy: -517.269 where: short stacking energy: -206.069 Base-Backbone interact. energy: 1.742 local terms energy: -197.796206 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -654.103578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.103578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.361298 (E_RNA) where: Base-Base interactions energy: -470.921 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.585 local terms energy: -191.855152 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -654.716315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.716315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.373954 (E_RNA) where: Base-Base interactions energy: -488.897 where: short stacking energy: -192.016 Base-Backbone interact. energy: -0.338 local terms energy: -174.139137 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 8.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -875.110985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.110985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.522510 (E_RNA) where: Base-Base interactions energy: -626.607 where: short stacking energy: -238.697 Base-Backbone interact. energy: -0.943 local terms energy: -247.972820 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -66.519 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -848.363465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.363465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.348261 (E_RNA) where: Base-Base interactions energy: -606.675 where: short stacking energy: -235.715 Base-Backbone interact. energy: -1.871 local terms energy: -244.802114 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -841.166555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.166555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.695593 (E_RNA) where: Base-Base interactions energy: -612.884 where: short stacking energy: -251.135 Base-Backbone interact. energy: -0.207 local terms energy: -240.605205 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: 12.529 (S_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: 169 Temperature: 1.050000 Total energy: -824.488866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.488866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.500690 (E_RNA) where: Base-Base interactions energy: -576.753 where: short stacking energy: -242.739 Base-Backbone interact. energy: 0.765 local terms energy: -256.512188 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -753.472982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.472982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.379473 (E_RNA) where: Base-Base interactions energy: -543.985 where: short stacking energy: -202.717 Base-Backbone interact. energy: 0.027 local terms energy: -212.420795 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -729.851872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.851872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.142063 (E_RNA) where: Base-Base interactions energy: -520.809 where: short stacking energy: -210.249 Base-Backbone interact. energy: 2.100 local terms energy: -213.433391 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -705.673065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.673065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.243132 (E_RNA) where: Base-Base interactions energy: -496.559 where: short stacking energy: -184.962 Base-Backbone interact. energy: -0.979 local terms energy: -215.704688 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -669.663662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.663662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.047845 (E_RNA) where: Base-Base interactions energy: -495.183 where: short stacking energy: -205.833 Base-Backbone interact. energy: 2.355 local terms energy: -192.219318 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 15.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -676.398611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.398611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.066535 (E_RNA) where: Base-Base interactions energy: -509.832 where: short stacking energy: -196.701 Base-Backbone interact. energy: -1.760 local terms energy: -171.474508 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -644.410903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.410903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.845876 (E_RNA) where: Base-Base interactions energy: -451.600 where: short stacking energy: -174.343 Base-Backbone interact. energy: -1.044 local terms energy: -194.201562 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -871.550252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.550252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.835116 (E_RNA) where: Base-Base interactions energy: -608.528 where: short stacking energy: -266.955 Base-Backbone interact. energy: -0.548 local terms energy: -268.759122 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -850.714292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.714292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.967588 (E_RNA) where: Base-Base interactions energy: -601.353 where: short stacking energy: -224.907 Base-Backbone interact. energy: -1.597 local terms energy: -248.017633 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -62.626 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -851.190809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.190809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.356698 (E_RNA) where: Base-Base interactions energy: -603.603 where: short stacking energy: -258.470 Base-Backbone interact. energy: -0.684 local terms energy: -260.069846 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: 13.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -832.744713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.744713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.365563 (E_RNA) where: Base-Base interactions energy: -598.056 where: short stacking energy: -243.349 Base-Backbone interact. energy: -0.978 local terms energy: -247.332234 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: 13.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -745.372293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.372293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.176262 (E_RNA) where: Base-Base interactions energy: -540.650 where: short stacking energy: -215.886 Base-Backbone interact. energy: -1.619 local terms energy: -207.907537 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -739.374518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.374518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.973402 (E_RNA) where: Base-Base interactions energy: -533.458 where: short stacking energy: -213.132 Base-Backbone interact. energy: 0.448 local terms energy: -209.964137 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -699.147168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.147168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.032279 (E_RNA) where: Base-Base interactions energy: -498.754 where: short stacking energy: -187.601 Base-Backbone interact. energy: -0.520 local terms energy: -205.758957 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -657.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.861892 (E_RNA) where: Base-Base interactions energy: -472.883 where: short stacking energy: -186.093 Base-Backbone interact. energy: -0.874 local terms energy: -201.104857 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 17.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -668.855845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.855845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.544089 (E_RNA) where: Base-Base interactions energy: -457.791 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.741 local terms energy: -213.011945 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -696.893618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.893618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.810476 (E_RNA) where: Base-Base interactions energy: -494.350 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.637 local terms energy: -208.822726 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -861.854910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.854910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.889218 (E_RNA) where: Base-Base interactions energy: -619.178 where: short stacking energy: -265.809 Base-Backbone interact. energy: -0.527 local terms energy: -248.184120 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -75.802 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -846.169968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.169968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.393569 (E_RNA) where: Base-Base interactions energy: -604.201 where: short stacking energy: -248.869 Base-Backbone interact. energy: -1.094 local terms energy: -257.098338 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -78.041 Dist. restrs. and SS energy: 16.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -848.861370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.861370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.552721 (E_RNA) where: Base-Base interactions energy: -601.224 where: short stacking energy: -236.612 Base-Backbone interact. energy: -0.506 local terms energy: -247.822250 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -65.901 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -833.817337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.817337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.715631 (E_RNA) where: Base-Base interactions energy: -596.819 where: short stacking energy: -252.955 Base-Backbone interact. energy: -0.627 local terms energy: -249.269865 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 12.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -775.793314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.793314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.857457 (E_RNA) where: Base-Base interactions energy: -562.186 where: short stacking energy: -216.010 Base-Backbone interact. energy: -1.511 local terms energy: -218.160024 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -742.233522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.233522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.365015 (E_RNA) where: Base-Base interactions energy: -529.036 where: short stacking energy: -216.196 Base-Backbone interact. energy: -1.763 local terms energy: -212.565696 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -708.192948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.192948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.979126 (E_RNA) where: Base-Base interactions energy: -523.813 where: short stacking energy: -202.814 Base-Backbone interact. energy: 0.387 local terms energy: -189.552398 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -692.863385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.863385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.442785 (E_RNA) where: Base-Base interactions energy: -501.908 where: short stacking energy: -205.853 Base-Backbone interact. energy: -0.581 local terms energy: -191.953310 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -662.301292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.301292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.910676 (E_RNA) where: Base-Base interactions energy: -478.737 where: short stacking energy: -184.417 Base-Backbone interact. energy: -0.159 local terms energy: -195.015019 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 11.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -691.042527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.042527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.267637 (E_RNA) where: Base-Base interactions energy: -485.378 where: short stacking energy: -197.704 Base-Backbone interact. energy: 3.901 local terms energy: -216.790630 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -59.097 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -872.342028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.342028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.416275 (E_RNA) where: Base-Base interactions energy: -620.882 where: short stacking energy: -252.551 Base-Backbone interact. energy: -0.698 local terms energy: -255.835730 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -868.907573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.907573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.438168 (E_RNA) where: Base-Base interactions energy: -621.928 where: short stacking energy: -265.375 Base-Backbone interact. energy: -0.529 local terms energy: -259.981123 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: 13.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -846.835526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.835526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.814458 (E_RNA) where: Base-Base interactions energy: -601.815 where: short stacking energy: -238.469 Base-Backbone interact. energy: -1.325 local terms energy: -244.674888 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -70.156 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -830.206251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.206251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.807891 (E_RNA) where: Base-Base interactions energy: -590.454 where: short stacking energy: -248.890 Base-Backbone interact. energy: -0.168 local terms energy: -250.186485 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -75.362 Dist. restrs. and SS energy: 10.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -732.282822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.282822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.421092 (E_RNA) where: Base-Base interactions energy: -523.589 where: short stacking energy: -199.307 Base-Backbone interact. energy: -0.284 local terms energy: -209.548428 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -750.675819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.675819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.270570 (E_RNA) where: Base-Base interactions energy: -552.755 where: short stacking energy: -222.611 Base-Backbone interact. energy: -0.532 local terms energy: -203.982986 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -724.737933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.737933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.359514 (E_RNA) where: Base-Base interactions energy: -532.632 where: short stacking energy: -205.672 Base-Backbone interact. energy: -1.154 local terms energy: -193.573341 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -668.604709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.604709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.778318 (E_RNA) where: Base-Base interactions energy: -477.581 where: short stacking energy: -182.038 Base-Backbone interact. energy: -0.586 local terms energy: -193.611338 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -682.795128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.795128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.223670 (E_RNA) where: Base-Base interactions energy: -499.076 where: short stacking energy: -190.500 Base-Backbone interact. energy: -1.051 local terms energy: -190.096973 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -638.402476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.402476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.202923 (E_RNA) where: Base-Base interactions energy: -481.113 where: short stacking energy: -187.541 Base-Backbone interact. energy: -0.246 local terms energy: -174.842999 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 17.800 (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: 173 Temperature: 0.900000 Total energy: -871.710205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.710205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.194739 (E_RNA) where: Base-Base interactions energy: -619.973 where: short stacking energy: -256.681 Base-Backbone interact. energy: -1.073 local terms energy: -256.148525 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -76.271 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -855.975686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.975686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.062894 (E_RNA) where: Base-Base interactions energy: -612.219 where: short stacking energy: -223.660 Base-Backbone interact. energy: -1.932 local terms energy: -242.912405 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -835.391037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.391037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.247177 (E_RNA) where: Base-Base interactions energy: -596.225 where: short stacking energy: -239.143 Base-Backbone interact. energy: -1.047 local terms energy: -246.975342 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -67.635 Dist. restrs. and SS energy: 8.856 (S_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: 173 Temperature: 1.050000 Total energy: -825.962206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.962206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.400491 (E_RNA) where: Base-Base interactions energy: -588.352 where: short stacking energy: -239.649 Base-Backbone interact. energy: 0.743 local terms energy: -245.790914 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -73.181 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -771.532567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.532567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.513747 (E_RNA) where: Base-Base interactions energy: -559.443 where: short stacking energy: -226.715 Base-Backbone interact. energy: -1.047 local terms energy: -213.024262 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -759.488761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.488761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.224275 (E_RNA) where: Base-Base interactions energy: -541.346 where: short stacking energy: -216.218 Base-Backbone interact. energy: 2.235 local terms energy: -223.113205 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -727.912590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.912590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.047268 (E_RNA) where: Base-Base interactions energy: -505.627 where: short stacking energy: -205.010 Base-Backbone interact. energy: -0.177 local terms energy: -225.243005 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -697.054765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.054765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.030734 (E_RNA) where: Base-Base interactions energy: -500.794 where: short stacking energy: -197.985 Base-Backbone interact. energy: -3.536 local terms energy: -198.701133 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -692.815385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.815385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.396268 (E_RNA) where: Base-Base interactions energy: -511.354 where: short stacking energy: -184.338 Base-Backbone interact. energy: 1.882 local terms energy: -183.925136 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -610.269482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.269482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.465810 (E_RNA) where: Base-Base interactions energy: -453.948 where: short stacking energy: -180.519 Base-Backbone interact. energy: -1.409 local terms energy: -176.108610 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 21.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -866.952377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.952377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.802969 (E_RNA) where: Base-Base interactions energy: -622.768 where: short stacking energy: -255.902 Base-Backbone interact. energy: -0.895 local terms energy: -250.139207 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -75.728 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -856.986885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.986885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.033516 (E_RNA) where: Base-Base interactions energy: -615.555 where: short stacking energy: -229.584 Base-Backbone interact. energy: -2.264 local terms energy: -240.214137 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -842.354744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.354744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.292767 (E_RNA) where: Base-Base interactions energy: -609.134 where: short stacking energy: -249.052 Base-Backbone interact. energy: 0.507 local terms energy: -242.665657 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -839.261701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.261701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.728848 (E_RNA) where: Base-Base interactions energy: -609.607 where: short stacking energy: -242.699 Base-Backbone interact. energy: -0.423 local terms energy: -236.698975 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -749.292943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.292943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.080344 (E_RNA) where: Base-Base interactions energy: -531.331 where: short stacking energy: -214.549 Base-Backbone interact. energy: 1.225 local terms energy: -220.974246 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -750.113976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.113976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.000508 (E_RNA) where: Base-Base interactions energy: -541.357 where: short stacking energy: -207.891 Base-Backbone interact. energy: -0.637 local terms energy: -214.006348 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -731.032047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.032047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.834630 (E_RNA) where: Base-Base interactions energy: -516.767 where: short stacking energy: -204.581 Base-Backbone interact. energy: -0.638 local terms energy: -214.430482 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -671.777230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.777230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.552209 (E_RNA) where: Base-Base interactions energy: -480.878 where: short stacking energy: -175.675 Base-Backbone interact. energy: -0.609 local terms energy: -191.064466 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -634.652052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.652052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.768609 (E_RNA) where: Base-Base interactions energy: -479.231 where: short stacking energy: -188.584 Base-Backbone interact. energy: -0.494 local terms energy: -175.043543 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 20.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -693.448671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.448671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.692454 (E_RNA) where: Base-Base interactions energy: -506.387 where: short stacking energy: -178.369 Base-Backbone interact. energy: 1.739 local terms energy: -189.045058 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -864.666662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.666662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.991581 (E_RNA) where: Base-Base interactions energy: -617.544 where: short stacking energy: -255.411 Base-Backbone interact. energy: 0.065 local terms energy: -253.511899 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -858.991647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.991647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.216974 (E_RNA) where: Base-Base interactions energy: -626.231 where: short stacking energy: -242.284 Base-Backbone interact. energy: -0.580 local terms energy: -233.405859 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -831.673930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.673930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.307737 (E_RNA) where: Base-Base interactions energy: -600.109 where: short stacking energy: -245.553 Base-Backbone interact. energy: 0.849 local terms energy: -243.048121 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -834.120987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.120987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.311137 (E_RNA) where: Base-Base interactions energy: -592.016 where: short stacking energy: -247.725 Base-Backbone interact. energy: -0.717 local terms energy: -246.578201 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -749.081050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.081050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.471398 (E_RNA) where: Base-Base interactions energy: -537.544 where: short stacking energy: -206.342 Base-Backbone interact. energy: -2.546 local terms energy: -212.381253 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -749.498650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.498650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.091332 (E_RNA) where: Base-Base interactions energy: -541.395 where: short stacking energy: -213.795 Base-Backbone interact. energy: -0.040 local terms energy: -211.656903 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -740.204785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.204785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.695606 (E_RNA) where: Base-Base interactions energy: -530.588 where: short stacking energy: -206.836 Base-Backbone interact. energy: 1.178 local terms energy: -211.285760 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -662.787573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.787573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.667688 (E_RNA) where: Base-Base interactions energy: -484.517 where: short stacking energy: -192.817 Base-Backbone interact. energy: 0.076 local terms energy: -193.226825 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 14.880 (S_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: 175 Temperature: 1.300000 Total energy: -678.264451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.264451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.575389 (E_RNA) where: Base-Base interactions energy: -466.290 where: short stacking energy: -187.755 Base-Backbone interact. energy: -0.437 local terms energy: -213.849235 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -53.459 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -665.871707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.871707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.934415 (E_RNA) where: Base-Base interactions energy: -480.020 where: short stacking energy: -181.649 Base-Backbone interact. energy: -0.580 local terms energy: -187.333686 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -870.458031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.458031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.463989 (E_RNA) where: Base-Base interactions energy: -618.470 where: short stacking energy: -250.703 Base-Backbone interact. energy: 0.158 local terms energy: -258.152140 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -872.107477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.107477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.719703 (E_RNA) where: Base-Base interactions energy: -633.585 where: short stacking energy: -239.100 Base-Backbone interact. energy: -2.443 local terms energy: -237.691662 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -835.189957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.189957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.143156 (E_RNA) where: Base-Base interactions energy: -594.219 where: short stacking energy: -242.418 Base-Backbone interact. energy: 2.540 local terms energy: -249.464612 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -798.411349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.411349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.326462 (E_RNA) where: Base-Base interactions energy: -591.191 where: short stacking energy: -246.375 Base-Backbone interact. energy: -0.957 local terms energy: -216.178624 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -760.951314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.951314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.133070 (E_RNA) where: Base-Base interactions energy: -537.692 where: short stacking energy: -214.159 Base-Backbone interact. energy: -0.293 local terms energy: -228.147913 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -717.187020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.187020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.364451 (E_RNA) where: Base-Base interactions energy: -512.190 where: short stacking energy: -197.821 Base-Backbone interact. energy: -0.230 local terms energy: -206.944388 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -741.043986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.043986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.510163 (E_RNA) where: Base-Base interactions energy: -532.104 where: short stacking energy: -208.460 Base-Backbone interact. energy: 0.093 local terms energy: -209.499216 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -689.986876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.986876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.598987 (E_RNA) where: Base-Base interactions energy: -503.811 where: short stacking energy: -204.453 Base-Backbone interact. energy: -0.405 local terms energy: -203.382689 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -57.251 Dist. restrs. and SS energy: 17.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -692.491274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.491274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.404304 (E_RNA) where: Base-Base interactions energy: -485.641 where: short stacking energy: -182.793 Base-Backbone interact. energy: -0.859 local terms energy: -206.903944 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -643.367600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.367600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.674733 (E_RNA) where: Base-Base interactions energy: -469.995 where: short stacking energy: -180.315 Base-Backbone interact. energy: 2.202 local terms energy: -182.881210 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -873.078364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.078364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.730979 (E_RNA) where: Base-Base interactions energy: -618.669 where: short stacking energy: -248.808 Base-Backbone interact. energy: -0.463 local terms energy: -261.598827 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -72.759 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -850.116241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.116241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.449186 (E_RNA) where: Base-Base interactions energy: -610.838 where: short stacking energy: -255.462 Base-Backbone interact. energy: 1.092 local terms energy: -245.702914 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -839.697539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.697539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.403374 (E_RNA) where: Base-Base interactions energy: -603.431 where: short stacking energy: -235.987 Base-Backbone interact. energy: 0.032 local terms energy: -237.004639 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -771.800243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.800243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.289656 (E_RNA) where: Base-Base interactions energy: -552.399 where: short stacking energy: -222.272 Base-Backbone interact. energy: -0.703 local terms energy: -223.187968 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -55.775 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -794.111807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.111807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.913523 (E_RNA) where: Base-Base interactions energy: -577.247 where: short stacking energy: -246.420 Base-Backbone interact. energy: 0.266 local terms energy: -232.932041 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -73.240 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -726.989804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.989804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.545455 (E_RNA) where: Base-Base interactions energy: -515.482 where: short stacking energy: -195.186 Base-Backbone interact. energy: -1.074 local terms energy: -210.989293 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -726.682169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.682169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.658567 (E_RNA) where: Base-Base interactions energy: -529.084 where: short stacking energy: -209.912 Base-Backbone interact. energy: -2.785 local terms energy: -202.789405 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -672.373196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.373196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.244396 (E_RNA) where: Base-Base interactions energy: -480.893 where: short stacking energy: -196.602 Base-Backbone interact. energy: 0.195 local terms energy: -208.547119 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 16.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -705.057838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.057838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.064910 (E_RNA) where: Base-Base interactions energy: -511.615 where: short stacking energy: -190.065 Base-Backbone interact. energy: 0.905 local terms energy: -195.355020 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -662.831749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.831749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.486355 (E_RNA) where: Base-Base interactions energy: -475.237 where: short stacking energy: -191.841 Base-Backbone interact. energy: 0.975 local terms energy: -201.224457 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 12.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -872.189099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.189099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.493093 (E_RNA) where: Base-Base interactions energy: -612.118 where: short stacking energy: -249.439 Base-Backbone interact. energy: 0.144 local terms energy: -266.519105 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -72.262 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -850.203753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.203753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.042068 (E_RNA) where: Base-Base interactions energy: -600.744 where: short stacking energy: -245.467 Base-Backbone interact. energy: 0.949 local terms energy: -256.247403 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -842.467826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.467826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.490904 (E_RNA) where: Base-Base interactions energy: -606.872 where: short stacking energy: -232.545 Base-Backbone interact. energy: -1.796 local terms energy: -234.822518 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -64.512 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -776.101623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.101623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.197622 (E_RNA) where: Base-Base interactions energy: -547.877 where: short stacking energy: -215.880 Base-Backbone interact. energy: -1.343 local terms energy: -229.978103 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -796.919082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.919082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.052202 (E_RNA) where: Base-Base interactions energy: -575.154 where: short stacking energy: -245.420 Base-Backbone interact. energy: 0.254 local terms energy: -227.152388 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -71.180 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -722.553513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.553513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.927981 (E_RNA) where: Base-Base interactions energy: -514.683 where: short stacking energy: -206.948 Base-Backbone interact. energy: -0.263 local terms energy: -214.981607 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -744.382808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.382808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.278617 (E_RNA) where: Base-Base interactions energy: -527.478 where: short stacking energy: -213.734 Base-Backbone interact. energy: -0.440 local terms energy: -224.361036 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -683.293918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.293918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.697475 (E_RNA) where: Base-Base interactions energy: -486.960 where: short stacking energy: -187.394 Base-Backbone interact. energy: -1.140 local terms energy: -205.597609 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 10.404 (S_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: 178 Temperature: 1.300000 Total energy: -675.274924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.274924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.480186 (E_RNA) where: Base-Base interactions energy: -489.146 where: short stacking energy: -189.755 Base-Backbone interact. energy: 0.855 local terms energy: -201.188806 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 14.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -664.035629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.035629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.598122 (E_RNA) where: Base-Base interactions energy: -464.326 where: short stacking energy: -165.481 Base-Backbone interact. energy: 2.875 local terms energy: -203.147640 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -867.708267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.708267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.695109 (E_RNA) where: Base-Base interactions energy: -617.490 where: short stacking energy: -256.392 Base-Backbone interact. energy: -0.635 local terms energy: -261.570399 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: 11.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -856.076563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.076563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.882765 (E_RNA) where: Base-Base interactions energy: -623.859 where: short stacking energy: -253.247 Base-Backbone interact. energy: -0.581 local terms energy: -237.443022 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -70.772 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -822.446306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.446306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.881531 (E_RNA) where: Base-Base interactions energy: -573.261 where: short stacking energy: -221.480 Base-Backbone interact. energy: -0.513 local terms energy: -249.107010 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -64.996 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -806.813888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.813888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.751943 (E_RNA) where: Base-Base interactions energy: -563.904 where: short stacking energy: -239.638 Base-Backbone interact. energy: -0.134 local terms energy: -251.714454 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -72.437 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -802.719147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.719147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.234574 (E_RNA) where: Base-Base interactions energy: -573.634 where: short stacking energy: -227.848 Base-Backbone interact. energy: 0.667 local terms energy: -233.267693 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -61.308 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -747.221383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.221383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.539063 (E_RNA) where: Base-Base interactions energy: -537.225 where: short stacking energy: -220.154 Base-Backbone interact. energy: 0.039 local terms energy: -213.353526 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -681.346035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.346035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.020847 (E_RNA) where: Base-Base interactions energy: -503.199 where: short stacking energy: -195.181 Base-Backbone interact. energy: -0.122 local terms energy: -183.699835 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -683.002614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.002614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.944239 (E_RNA) where: Base-Base interactions energy: -491.500 where: short stacking energy: -194.613 Base-Backbone interact. energy: 0.994 local terms energy: -197.438701 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -663.149656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.149656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.112637 (E_RNA) where: Base-Base interactions energy: -487.005 where: short stacking energy: -204.528 Base-Backbone interact. energy: 3.689 local terms energy: -190.796477 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -638.202853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.202853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.260023 (E_RNA) where: Base-Base interactions energy: -458.845 where: short stacking energy: -184.843 Base-Backbone interact. energy: 1.134 local terms energy: -189.548883 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -863.558957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.558957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.100703 (E_RNA) where: Base-Base interactions energy: -622.663 where: short stacking energy: -250.895 Base-Backbone interact. energy: -0.424 local terms energy: -247.014272 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -860.197303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.197303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.485955 (E_RNA) where: Base-Base interactions energy: -613.105 where: short stacking energy: -250.181 Base-Backbone interact. energy: -0.506 local terms energy: -258.874907 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -73.612 Dist. restrs. and SS energy: 12.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -836.482496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.482496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.752827 (E_RNA) where: Base-Base interactions energy: -611.616 where: short stacking energy: -240.174 Base-Backbone interact. energy: -1.799 local terms energy: -225.337864 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -819.360257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.360257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.863589 (E_RNA) where: Base-Base interactions energy: -583.596 where: short stacking energy: -248.092 Base-Backbone interact. energy: 0.174 local terms energy: -243.442146 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -71.455 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -792.916708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.916708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.774730 (E_RNA) where: Base-Base interactions energy: -572.527 where: short stacking energy: -235.840 Base-Backbone interact. energy: -0.316 local terms energy: -224.931683 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -735.191248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.191248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.378288 (E_RNA) where: Base-Base interactions energy: -521.303 where: short stacking energy: -209.636 Base-Backbone interact. energy: -0.347 local terms energy: -216.727969 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -708.263142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.263142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.675829 (E_RNA) where: Base-Base interactions energy: -497.994 where: short stacking energy: -195.366 Base-Backbone interact. energy: -0.612 local terms energy: -217.069628 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -55.819 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -684.617995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.617995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.452995 (E_RNA) where: Base-Base interactions energy: -492.618 where: short stacking energy: -198.390 Base-Backbone interact. energy: 0.887 local terms energy: -197.722456 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -673.192575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.192575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.574058 (E_RNA) where: Base-Base interactions energy: -493.487 where: short stacking energy: -195.010 Base-Backbone interact. energy: -0.489 local terms energy: -183.597840 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -638.105949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.105949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.189770 (E_RNA) where: Base-Base interactions energy: -447.053 where: short stacking energy: -181.313 Base-Backbone interact. energy: -2.518 local terms energy: -196.617921 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -864.622992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.622992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.656693 (E_RNA) where: Base-Base interactions energy: -620.672 where: short stacking energy: -251.483 Base-Backbone interact. energy: 0.752 local terms energy: -250.736919 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -843.756202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.756202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.488755 (E_RNA) where: Base-Base interactions energy: -603.196 where: short stacking energy: -235.760 Base-Backbone interact. energy: -0.910 local terms energy: -240.383146 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -838.323169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.323169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.558895 (E_RNA) where: Base-Base interactions energy: -592.742 where: short stacking energy: -262.687 Base-Backbone interact. energy: -1.015 local terms energy: -257.801435 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -72.370 Dist. restrs. and SS energy: 13.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -810.160057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.160057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.309549 (E_RNA) where: Base-Base interactions energy: -575.348 where: short stacking energy: -235.075 Base-Backbone interact. energy: -0.406 local terms energy: -240.555439 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -70.921 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -795.867011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.867011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.856313 (E_RNA) where: Base-Base interactions energy: -551.627 where: short stacking energy: -238.700 Base-Backbone interact. energy: 4.101 local terms energy: -256.330057 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -72.915 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -752.387342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.387342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.228992 (E_RNA) where: Base-Base interactions energy: -525.722 where: short stacking energy: -210.853 Base-Backbone interact. energy: -0.520 local terms energy: -229.987453 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -709.778460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.778460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.676768 (E_RNA) where: Base-Base interactions energy: -494.369 where: short stacking energy: -189.044 Base-Backbone interact. energy: 1.775 local terms energy: -228.082779 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -684.912934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.912934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.363800 (E_RNA) where: Base-Base interactions energy: -481.283 where: short stacking energy: -200.242 Base-Backbone interact. energy: -1.551 local terms energy: -210.529790 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -689.025143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.025143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.117832 (E_RNA) where: Base-Base interactions energy: -498.656 where: short stacking energy: -203.159 Base-Backbone interact. energy: -1.121 local terms energy: -193.340425 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -629.228335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.228335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.522501 (E_RNA) where: Base-Base interactions energy: -462.048 where: short stacking energy: -177.049 Base-Backbone interact. energy: -0.961 local terms energy: -174.513987 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -875.066173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.066173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.762245 (E_RNA) where: Base-Base interactions energy: -629.385 where: short stacking energy: -260.019 Base-Backbone interact. energy: -0.417 local terms energy: -251.959884 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -75.798 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -856.105406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.105406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.764137 (E_RNA) where: Base-Base interactions energy: -609.208 where: short stacking energy: -239.616 Base-Backbone interact. energy: 0.800 local terms energy: -248.356626 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -834.139342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.139342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.443793 (E_RNA) where: Base-Base interactions energy: -596.098 where: short stacking energy: -239.858 Base-Backbone interact. energy: -0.485 local terms energy: -246.861182 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: 9.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -789.931318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.931318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.777548 (E_RNA) where: Base-Base interactions energy: -568.737 where: short stacking energy: -230.279 Base-Backbone interact. energy: 1.542 local terms energy: -223.582044 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -59.406 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -815.549805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.549805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.919498 (E_RNA) where: Base-Base interactions energy: -585.349 where: short stacking energy: -224.210 Base-Backbone interact. energy: -1.126 local terms energy: -237.444548 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -736.807791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.807791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.667319 (E_RNA) where: Base-Base interactions energy: -533.633 where: short stacking energy: -219.840 Base-Backbone interact. energy: -0.550 local terms energy: -207.484047 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -706.952350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.952350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.651177 (E_RNA) where: Base-Base interactions energy: -506.480 where: short stacking energy: -194.186 Base-Backbone interact. energy: -0.894 local terms energy: -204.276767 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -690.572211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.572211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.678607 (E_RNA) where: Base-Base interactions energy: -489.889 where: short stacking energy: -207.615 Base-Backbone interact. energy: -1.249 local terms energy: -204.540606 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -668.263201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.263201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.437834 (E_RNA) where: Base-Base interactions energy: -475.954 where: short stacking energy: -177.585 Base-Backbone interact. energy: 0.552 local terms energy: -197.036490 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -680.666976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.666976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.188710 (E_RNA) where: Base-Base interactions energy: -481.547 where: short stacking energy: -191.869 Base-Backbone interact. energy: -1.013 local terms energy: -207.628350 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -877.306458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.306458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.357876 (E_RNA) where: Base-Base interactions energy: -636.692 where: short stacking energy: -264.177 Base-Backbone interact. energy: 0.336 local terms energy: -248.002492 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -73.934 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -851.167692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.167692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.879537 (E_RNA) where: Base-Base interactions energy: -607.088 where: short stacking energy: -238.585 Base-Backbone interact. energy: -0.550 local terms energy: -247.241677 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -842.188668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.188668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.578164 (E_RNA) where: Base-Base interactions energy: -615.387 where: short stacking energy: -253.173 Base-Backbone interact. energy: -0.982 local terms energy: -240.208416 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -72.887 Dist. restrs. and SS energy: 14.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -796.009365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.009365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.696651 (E_RNA) where: Base-Base interactions energy: -571.082 where: short stacking energy: -226.639 Base-Backbone interact. energy: -1.015 local terms energy: -228.598958 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -818.602468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.602468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.712178 (E_RNA) where: Base-Base interactions energy: -593.176 where: short stacking energy: -253.435 Base-Backbone interact. energy: -0.738 local terms energy: -234.798237 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -73.635 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -728.574015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.574015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.837861 (E_RNA) where: Base-Base interactions energy: -520.487 where: short stacking energy: -204.312 Base-Backbone interact. energy: -1.052 local terms energy: -211.298375 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -708.603814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.603814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.325658 (E_RNA) where: Base-Base interactions energy: -496.227 where: short stacking energy: -196.982 Base-Backbone interact. energy: -0.427 local terms energy: -215.672382 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -667.065009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.065009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.338960 (E_RNA) where: Base-Base interactions energy: -482.812 where: short stacking energy: -195.291 Base-Backbone interact. energy: 1.888 local terms energy: -196.414960 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -687.849497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.849497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.644701 (E_RNA) where: Base-Base interactions energy: -507.329 where: short stacking energy: -194.424 Base-Backbone interact. energy: -1.262 local terms energy: -188.053478 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -647.153991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.778475 (E_RNA) where: Base-Base interactions energy: -457.174 where: short stacking energy: -184.689 Base-Backbone interact. energy: -0.504 local terms energy: -196.100799 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -866.679448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.679448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.427799 (E_RNA) where: Base-Base interactions energy: -611.082 where: short stacking energy: -259.199 Base-Backbone interact. energy: -0.674 local terms energy: -262.672016 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -72.483 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -851.807020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.807020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.348791 (E_RNA) where: Base-Base interactions energy: -598.899 where: short stacking energy: -244.561 Base-Backbone interact. energy: -1.187 local terms energy: -253.262666 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -847.910935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.910935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.467526 (E_RNA) where: Base-Base interactions energy: -613.303 where: short stacking energy: -253.902 Base-Backbone interact. energy: -0.538 local terms energy: -249.626415 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: 15.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -805.969434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.969434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.893346 (E_RNA) where: Base-Base interactions energy: -571.723 where: short stacking energy: -224.757 Base-Backbone interact. energy: 1.176 local terms energy: -242.346088 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -817.286613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.286613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.344575 (E_RNA) where: Base-Base interactions energy: -583.110 where: short stacking energy: -246.948 Base-Backbone interact. energy: 0.297 local terms energy: -243.531564 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -723.986141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.986141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.260441 (E_RNA) where: Base-Base interactions energy: -504.183 where: short stacking energy: -200.129 Base-Backbone interact. energy: 6.537 local terms energy: -235.614471 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -732.336014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.336014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.046533 (E_RNA) where: Base-Base interactions energy: -527.316 where: short stacking energy: -215.660 Base-Backbone interact. energy: -1.253 local terms energy: -208.477524 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -680.473914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.473914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.149122 (E_RNA) where: Base-Base interactions energy: -490.595 where: short stacking energy: -191.495 Base-Backbone interact. energy: 1.375 local terms energy: -193.929288 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -689.504968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.504968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.279568 (E_RNA) where: Base-Base interactions energy: -503.420 where: short stacking energy: -191.372 Base-Backbone interact. energy: 0.574 local terms energy: -195.433493 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -632.966482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.966482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.086653 (E_RNA) where: Base-Base interactions energy: -451.648 where: short stacking energy: -179.718 Base-Backbone interact. energy: -0.690 local terms energy: -188.749154 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -865.022522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.022522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.531391 (E_RNA) where: Base-Base interactions energy: -609.256 where: short stacking energy: -259.484 Base-Backbone interact. energy: -0.072 local terms energy: -261.203304 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -854.544937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.544937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.837861 (E_RNA) where: Base-Base interactions energy: -607.868 where: short stacking energy: -231.425 Base-Backbone interact. energy: -1.347 local terms energy: -245.622869 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -63.253 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -830.657319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.657319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.726647 (E_RNA) where: Base-Base interactions energy: -603.248 where: short stacking energy: -253.545 Base-Backbone interact. energy: -0.922 local terms energy: -241.556000 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 15.069 (S_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: 185 Temperature: 1.050000 Total energy: -831.498207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.498207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.828406 (E_RNA) where: Base-Base interactions energy: -599.028 where: short stacking energy: -245.535 Base-Backbone interact. energy: 0.386 local terms energy: -248.186069 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -76.160 Dist. restrs. and SS energy: 15.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -766.628668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.628668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.993495 (E_RNA) where: Base-Base interactions energy: -532.252 where: short stacking energy: -211.286 Base-Backbone interact. energy: -0.541 local terms energy: -236.201146 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -728.012745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.012745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.490291 (E_RNA) where: Base-Base interactions energy: -512.143 where: short stacking energy: -204.855 Base-Backbone interact. energy: -1.573 local terms energy: -221.774263 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -701.165151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.165151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.753285 (E_RNA) where: Base-Base interactions energy: -497.093 where: short stacking energy: -206.667 Base-Backbone interact. energy: 0.592 local terms energy: -212.252099 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -704.384221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.384221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.740632 (E_RNA) where: Base-Base interactions energy: -498.939 where: short stacking energy: -194.848 Base-Backbone interact. energy: -1.152 local terms energy: -206.649909 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -666.462456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.462456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.686615 (E_RNA) where: Base-Base interactions energy: -471.244 where: short stacking energy: -197.798 Base-Backbone interact. energy: -1.234 local terms energy: -208.208819 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 14.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -639.587909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.587909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.771874 (E_RNA) where: Base-Base interactions energy: -469.458 where: short stacking energy: -173.191 Base-Backbone interact. energy: 0.995 local terms energy: -177.308428 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -870.383541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.383541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.847803 (E_RNA) where: Base-Base interactions energy: -613.636 where: short stacking energy: -247.890 Base-Backbone interact. energy: -1.549 local terms energy: -260.663098 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -860.944078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.944078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.670885 (E_RNA) where: Base-Base interactions energy: -620.830 where: short stacking energy: -236.650 Base-Backbone interact. energy: 0.703 local terms energy: -241.543612 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -841.363334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.363334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.886641 (E_RNA) where: Base-Base interactions energy: -600.770 where: short stacking energy: -245.076 Base-Backbone interact. energy: -0.821 local terms energy: -258.296256 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -74.402 Dist. restrs. and SS energy: 18.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -818.897603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.897603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.124638 (E_RNA) where: Base-Base interactions energy: -582.826 where: short stacking energy: -233.122 Base-Backbone interact. energy: -1.919 local terms energy: -246.379772 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -68.550 Dist. restrs. and SS energy: 12.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -731.081531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.081531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.108865 (E_RNA) where: Base-Base interactions energy: -512.897 where: short stacking energy: -208.124 Base-Backbone interact. energy: 0.431 local terms energy: -220.642701 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -750.321331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.321331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.504957 (E_RNA) where: Base-Base interactions energy: -538.006 where: short stacking energy: -216.505 Base-Backbone interact. energy: -2.152 local terms energy: -217.346330 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -65.427 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -705.072207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.072207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.244797 (E_RNA) where: Base-Base interactions energy: -513.907 where: short stacking energy: -195.084 Base-Backbone interact. energy: -0.072 local terms energy: -200.266107 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -680.918507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.918507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.411484 (E_RNA) where: Base-Base interactions energy: -491.437 where: short stacking energy: -208.195 Base-Backbone interact. energy: 0.846 local terms energy: -197.820939 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -671.105738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.105738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.585085 (E_RNA) where: Base-Base interactions energy: -478.853 where: short stacking energy: -195.656 Base-Backbone interact. energy: -0.831 local terms energy: -198.901620 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -652.340135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.340135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.618735 (E_RNA) where: Base-Base interactions energy: -459.500 where: short stacking energy: -182.298 Base-Backbone interact. energy: -2.855 local terms energy: -194.264000 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -873.417183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.417183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.470203 (E_RNA) where: Base-Base interactions energy: -627.779 where: short stacking energy: -263.912 Base-Backbone interact. energy: -0.913 local terms energy: -254.778289 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -853.492041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.492041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.865017 (E_RNA) where: Base-Base interactions energy: -609.139 where: short stacking energy: -266.246 Base-Backbone interact. energy: -2.369 local terms energy: -255.357169 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 13.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -850.250084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.250084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.864173 (E_RNA) where: Base-Base interactions energy: -609.464 where: short stacking energy: -234.593 Base-Backbone interact. energy: 1.161 local terms energy: -242.561370 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -65.974 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -822.740066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.740066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.388167 (E_RNA) where: Base-Base interactions energy: -609.492 where: short stacking energy: -241.587 Base-Backbone interact. energy: -0.352 local terms energy: -225.543459 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -69.692 Dist. restrs. and SS energy: 12.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -733.281420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.281420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.306212 (E_RNA) where: Base-Base interactions energy: -527.448 where: short stacking energy: -217.483 Base-Backbone interact. energy: 0.332 local terms energy: -213.190854 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -762.785890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.785890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.909171 (E_RNA) where: Base-Base interactions energy: -557.872 where: short stacking energy: -223.760 Base-Backbone interact. energy: -0.616 local terms energy: -211.421626 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -697.014484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.014484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.553712 (E_RNA) where: Base-Base interactions energy: -494.284 where: short stacking energy: -193.812 Base-Backbone interact. energy: 2.106 local terms energy: -210.375028 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -673.116771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.116771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.125155 (E_RNA) where: Base-Base interactions energy: -468.980 where: short stacking energy: -189.911 Base-Backbone interact. energy: 0.924 local terms energy: -210.069659 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -661.065383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.065383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.620467 (E_RNA) where: Base-Base interactions energy: -454.419 where: short stacking energy: -187.911 Base-Backbone interact. energy: 2.180 local terms energy: -217.381337 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -668.054488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.054488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.107821 (E_RNA) where: Base-Base interactions energy: -462.691 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.503 local terms energy: -207.914339 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -878.381620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.381620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.277785 (E_RNA) where: Base-Base interactions energy: -621.775 where: short stacking energy: -257.765 Base-Backbone interact. energy: -0.530 local terms energy: -269.973301 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -72.296 Dist. restrs. and SS energy: 13.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -845.030638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.030638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.882147 (E_RNA) where: Base-Base interactions energy: -604.329 where: short stacking energy: -246.279 Base-Backbone interact. energy: -0.332 local terms energy: -247.220758 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -72.518 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -846.663318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.663318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.095783 (E_RNA) where: Base-Base interactions energy: -603.536 where: short stacking energy: -229.152 Base-Backbone interact. energy: -0.978 local terms energy: -242.581898 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -785.340820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.340820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.343201 (E_RNA) where: Base-Base interactions energy: -567.438 where: short stacking energy: -224.593 Base-Backbone interact. energy: -0.615 local terms energy: -229.290598 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -63.957 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -765.770091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.770091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.895748 (E_RNA) where: Base-Base interactions energy: -553.550 where: short stacking energy: -207.820 Base-Backbone interact. energy: 0.158 local terms energy: -213.504426 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -718.097088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.097088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.816800 (E_RNA) where: Base-Base interactions energy: -502.572 where: short stacking energy: -195.815 Base-Backbone interact. energy: 0.831 local terms energy: -219.075972 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -714.150273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.150273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.102584 (E_RNA) where: Base-Base interactions energy: -516.206 where: short stacking energy: -207.161 Base-Backbone interact. energy: -1.073 local terms energy: -208.823506 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 11.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -665.184023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.184023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.031194 (E_RNA) where: Base-Base interactions energy: -481.411 where: short stacking energy: -197.793 Base-Backbone interact. energy: 1.452 local terms energy: -196.072320 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 10.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -668.139954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.139954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.091570 (E_RNA) where: Base-Base interactions energy: -476.848 where: short stacking energy: -179.607 Base-Backbone interact. energy: 2.266 local terms energy: -197.509628 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -646.222245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.222245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.711716 (E_RNA) where: Base-Base interactions energy: -457.291 where: short stacking energy: -181.600 Base-Backbone interact. energy: -0.083 local terms energy: -197.337742 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -869.995659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.995659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.225526 (E_RNA) where: Base-Base interactions energy: -623.564 where: short stacking energy: -257.512 Base-Backbone interact. energy: -0.720 local terms energy: -255.941367 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -854.265369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.265369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.572685 (E_RNA) where: Base-Base interactions energy: -618.485 where: short stacking energy: -234.682 Base-Backbone interact. energy: 4.646 local terms energy: -242.734504 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -832.550431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.550431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.760730 (E_RNA) where: Base-Base interactions energy: -596.584 where: short stacking energy: -249.218 Base-Backbone interact. energy: -1.302 local terms energy: -243.874569 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: 9.210 (S_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: 189 Temperature: 1.050000 Total energy: -778.372472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.372472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.981386 (E_RNA) where: Base-Base interactions energy: -557.941 where: short stacking energy: -219.377 Base-Backbone interact. energy: 1.613 local terms energy: -224.653647 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -60.774 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -793.995865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.995865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.464979 (E_RNA) where: Base-Base interactions energy: -571.395 where: short stacking energy: -230.058 Base-Backbone interact. energy: 2.973 local terms energy: -234.042864 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -726.050341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.050341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.541702 (E_RNA) where: Base-Base interactions energy: -532.290 where: short stacking energy: -201.499 Base-Backbone interact. energy: -2.050 local terms energy: -197.201581 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -711.436841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.436841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.109187 (E_RNA) where: Base-Base interactions energy: -519.601 where: short stacking energy: -190.960 Base-Backbone interact. energy: 0.286 local terms energy: -200.793872 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -694.797515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.797515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.218062 (E_RNA) where: Base-Base interactions energy: -489.269 where: short stacking energy: -179.521 Base-Backbone interact. energy: -1.716 local terms energy: -211.232303 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -664.483776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.483776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.365305 (E_RNA) where: Base-Base interactions energy: -452.799 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.234 local terms energy: -219.332272 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -55.334 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -642.709715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.709715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.303182 (E_RNA) where: Base-Base interactions energy: -477.930 where: short stacking energy: -185.788 Base-Backbone interact. energy: 1.325 local terms energy: -171.697784 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -867.964259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.964259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.960985 (E_RNA) where: Base-Base interactions energy: -612.956 where: short stacking energy: -224.205 Base-Backbone interact. energy: -0.593 local terms energy: -255.412274 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -853.524464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.524464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.315828 (E_RNA) where: Base-Base interactions energy: -615.335 where: short stacking energy: -256.987 Base-Backbone interact. energy: -0.867 local terms energy: -252.113411 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -71.243 Dist. restrs. and SS energy: 14.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -844.143561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.143561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.157843 (E_RNA) where: Base-Base interactions energy: -604.369 where: short stacking energy: -237.562 Base-Backbone interact. energy: -0.419 local terms energy: -250.370367 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -74.491 Dist. restrs. and SS energy: 11.014 (S_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: 190 Temperature: 1.050000 Total energy: -788.670566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.670566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.413148 (E_RNA) where: Base-Base interactions energy: -564.558 where: short stacking energy: -217.856 Base-Backbone interact. energy: -0.258 local terms energy: -226.596310 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: 2.743 (S_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: 190 Temperature: 1.100000 Total energy: -738.967359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.967359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.489672 (E_RNA) where: Base-Base interactions energy: -533.916 where: short stacking energy: -213.210 Base-Backbone interact. energy: -1.984 local terms energy: -210.589639 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -783.055846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.055846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.116198 (E_RNA) where: Base-Base interactions energy: -563.523 where: short stacking energy: -224.207 Base-Backbone interact. energy: -0.543 local terms energy: -228.050500 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -707.516058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.516058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.159488 (E_RNA) where: Base-Base interactions energy: -507.828 where: short stacking energy: -193.048 Base-Backbone interact. energy: -1.698 local terms energy: -205.634232 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -699.849450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.849450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.565572 (E_RNA) where: Base-Base interactions energy: -504.198 where: short stacking energy: -195.249 Base-Backbone interact. energy: -2.645 local terms energy: -198.722520 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -664.729255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.729255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.091894 (E_RNA) where: Base-Base interactions energy: -475.211 where: short stacking energy: -174.095 Base-Backbone interact. energy: -2.348 local terms energy: -192.532902 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -631.389823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.389823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.534598 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -184.747 Base-Backbone interact. energy: 4.880 local terms energy: -189.010835 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -873.634333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.634333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.897358 (E_RNA) where: Base-Base interactions energy: -628.123 where: short stacking energy: -241.161 Base-Backbone interact. energy: 4.972 local terms energy: -252.746210 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -867.482739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.482739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.041590 (E_RNA) where: Base-Base interactions energy: -622.665 where: short stacking energy: -250.719 Base-Backbone interact. energy: -0.475 local terms energy: -253.901531 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -66.713 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -843.707665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.707665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.569215 (E_RNA) where: Base-Base interactions energy: -599.705 where: short stacking energy: -247.472 Base-Backbone interact. energy: -1.646 local terms energy: -254.217356 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -74.551 Dist. restrs. and SS energy: 11.862 (S_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: 191 Temperature: 1.050000 Total energy: -795.215301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.215301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.882433 (E_RNA) where: Base-Base interactions energy: -559.063 where: short stacking energy: -224.279 Base-Backbone interact. energy: -0.440 local terms energy: -237.378980 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -758.869782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.869782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.916559 (E_RNA) where: Base-Base interactions energy: -545.218 where: short stacking energy: -214.108 Base-Backbone interact. energy: 6.904 local terms energy: -223.602196 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -777.195584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.195584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.248236 (E_RNA) where: Base-Base interactions energy: -571.127 where: short stacking energy: -248.204 Base-Backbone interact. energy: 0.042 local terms energy: -222.163208 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -74.625 Dist. restrs. and SS energy: 16.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -702.154628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.154628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.946428 (E_RNA) where: Base-Base interactions energy: -504.828 where: short stacking energy: -203.683 Base-Backbone interact. energy: -1.379 local terms energy: -198.738454 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -716.556956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.556956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.659577 (E_RNA) where: Base-Base interactions energy: -515.123 where: short stacking energy: -194.812 Base-Backbone interact. energy: -1.360 local terms energy: -201.176852 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -685.196433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.196433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.205183 (E_RNA) where: Base-Base interactions energy: -491.455 where: short stacking energy: -189.787 Base-Backbone interact. energy: -0.011 local terms energy: -195.739646 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -643.473656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.473656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.106815 (E_RNA) where: Base-Base interactions energy: -463.807 where: short stacking energy: -185.723 Base-Backbone interact. energy: -0.273 local terms energy: -182.027344 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -876.206418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.206418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.759905 (E_RNA) where: Base-Base interactions energy: -623.089 where: short stacking energy: -243.187 Base-Backbone interact. energy: -1.902 local terms energy: -251.768878 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -70.169 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -851.861842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.861842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.734929 (E_RNA) where: Base-Base interactions energy: -605.229 where: short stacking energy: -241.958 Base-Backbone interact. energy: -1.016 local terms energy: -253.489843 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -836.526113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.526113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.337457 (E_RNA) where: Base-Base interactions energy: -593.758 where: short stacking energy: -244.454 Base-Backbone interact. energy: -1.964 local terms energy: -256.615336 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -71.845 Dist. restrs. and SS energy: 15.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -790.435333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.435333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.266553 (E_RNA) where: Base-Base interactions energy: -563.955 where: short stacking energy: -221.036 Base-Backbone interact. energy: -1.809 local terms energy: -230.502287 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -63.508 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -798.495532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.495532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.757603 (E_RNA) where: Base-Base interactions energy: -583.320 where: short stacking energy: -240.247 Base-Backbone interact. energy: -0.972 local terms energy: -226.465809 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -65.120 Dist. restrs. and SS energy: 12.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -717.399715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.399715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.013278 (E_RNA) where: Base-Base interactions energy: -516.929 where: short stacking energy: -198.210 Base-Backbone interact. energy: 0.099 local terms energy: -208.183908 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -721.102093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.102093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.780506 (E_RNA) where: Base-Base interactions energy: -507.673 where: short stacking energy: -196.879 Base-Backbone interact. energy: -1.759 local terms energy: -215.348880 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -672.606668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.606668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.825061 (E_RNA) where: Base-Base interactions energy: -483.977 where: short stacking energy: -181.877 Base-Backbone interact. energy: -1.919 local terms energy: -193.929512 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -680.950545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.950545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.129022 (E_RNA) where: Base-Base interactions energy: -504.598 where: short stacking energy: -188.324 Base-Backbone interact. energy: 2.065 local terms energy: -179.596707 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -606.761491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.761491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.476143 (E_RNA) where: Base-Base interactions energy: -418.056 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.909 local terms energy: -192.511047 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -876.440644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.440644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.669720 (E_RNA) where: Base-Base interactions energy: -625.474 where: short stacking energy: -245.133 Base-Backbone interact. energy: -2.109 local terms energy: -251.087061 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -849.763315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.763315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.661131 (E_RNA) where: Base-Base interactions energy: -614.351 where: short stacking energy: -260.615 Base-Backbone interact. energy: 0.562 local terms energy: -249.872791 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -74.956 Dist. restrs. and SS energy: 13.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -835.627214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.627214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.680803 (E_RNA) where: Base-Base interactions energy: -588.616 where: short stacking energy: -242.918 Base-Backbone interact. energy: -0.665 local terms energy: -253.400253 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -77.187 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -826.695884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.695884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.223998 (E_RNA) where: Base-Base interactions energy: -588.059 where: short stacking energy: -239.960 Base-Backbone interact. energy: -1.346 local terms energy: -243.819179 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -772.815176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.815176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.516000 (E_RNA) where: Base-Base interactions energy: -547.670 where: short stacking energy: -227.742 Base-Backbone interact. energy: -0.042 local terms energy: -227.803502 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -713.628452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.628452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.130447 (E_RNA) where: Base-Base interactions energy: -514.268 where: short stacking energy: -198.588 Base-Backbone interact. energy: -0.678 local terms energy: -207.185144 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -696.468071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.468071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.408124 (E_RNA) where: Base-Base interactions energy: -488.242 where: short stacking energy: -184.201 Base-Backbone interact. energy: -1.119 local terms energy: -213.047282 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -53.888 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -685.493257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.493257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.891592 (E_RNA) where: Base-Base interactions energy: -472.084 where: short stacking energy: -184.258 Base-Backbone interact. energy: 1.766 local terms energy: -218.572998 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -695.649016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.649016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.428589 (E_RNA) where: Base-Base interactions energy: -479.488 where: short stacking energy: -191.871 Base-Backbone interact. energy: 0.545 local terms energy: -218.485564 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -648.329409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.329409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.237099 (E_RNA) where: Base-Base interactions energy: -471.819 where: short stacking energy: -183.129 Base-Backbone interact. energy: -0.074 local terms energy: -180.343178 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -869.232895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.232895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.644235 (E_RNA) where: Base-Base interactions energy: -618.197 where: short stacking energy: -254.904 Base-Backbone interact. energy: -0.384 local terms energy: -265.063605 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: 14.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -850.825857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.825857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.726235 (E_RNA) where: Base-Base interactions energy: -607.185 where: short stacking energy: -244.584 Base-Backbone interact. energy: -3.633 local terms energy: -241.907983 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -70.325 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -835.420394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.420394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.346184 (E_RNA) where: Base-Base interactions energy: -600.236 where: short stacking energy: -233.719 Base-Backbone interact. energy: -2.142 local terms energy: -237.968933 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -827.371407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.371407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.583348 (E_RNA) where: Base-Base interactions energy: -580.513 where: short stacking energy: -244.794 Base-Backbone interact. energy: 0.125 local terms energy: -254.195009 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -760.302072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.302072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.306707 (E_RNA) where: Base-Base interactions energy: -537.009 where: short stacking energy: -214.725 Base-Backbone interact. energy: 0.670 local terms energy: -228.967048 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -702.004778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.004778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.531391 (E_RNA) where: Base-Base interactions energy: -487.436 where: short stacking energy: -193.304 Base-Backbone interact. energy: -0.448 local terms energy: -219.647440 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -698.397663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.397663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.428783 (E_RNA) where: Base-Base interactions energy: -512.078 where: short stacking energy: -204.826 Base-Backbone interact. energy: -1.682 local terms energy: -194.669136 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 10.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -679.409284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.409284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.420984 (E_RNA) where: Base-Base interactions energy: -489.126 where: short stacking energy: -200.265 Base-Backbone interact. energy: 2.264 local terms energy: -205.558960 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 13.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -671.643930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.643930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.235566 (E_RNA) where: Base-Base interactions energy: -475.617 where: short stacking energy: -184.651 Base-Backbone interact. energy: -0.295 local terms energy: -203.323397 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -682.253188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.253188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.800120 (E_RNA) where: Base-Base interactions energy: -495.546 where: short stacking energy: -197.049 Base-Backbone interact. energy: -0.760 local terms energy: -186.494633 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -53.736 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -867.916970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.916970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.824021 (E_RNA) where: Base-Base interactions energy: -616.922 where: short stacking energy: -256.036 Base-Backbone interact. energy: -0.244 local terms energy: -267.658121 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: 16.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -847.144154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.144154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.924134 (E_RNA) where: Base-Base interactions energy: -597.415 where: short stacking energy: -232.149 Base-Backbone interact. energy: 0.679 local terms energy: -252.188610 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -833.128433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.128433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.165109 (E_RNA) where: Base-Base interactions energy: -605.021 where: short stacking energy: -242.900 Base-Backbone interact. energy: 0.658 local terms energy: -235.802281 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -821.054818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.054818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.435562 (E_RNA) where: Base-Base interactions energy: -589.012 where: short stacking energy: -226.829 Base-Backbone interact. energy: -1.301 local terms energy: -236.123331 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -71.605 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -769.954355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.954355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.620675 (E_RNA) where: Base-Base interactions energy: -552.963 where: short stacking energy: -217.859 Base-Backbone interact. energy: 0.322 local terms energy: -218.979362 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -733.126480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.126480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.299018 (E_RNA) where: Base-Base interactions energy: -513.475 where: short stacking energy: -210.817 Base-Backbone interact. energy: 0.548 local terms energy: -223.371508 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -696.070184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.070184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.323427 (E_RNA) where: Base-Base interactions energy: -514.361 where: short stacking energy: -195.181 Base-Backbone interact. energy: 3.731 local terms energy: -192.693156 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -666.649916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.649916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.859746 (E_RNA) where: Base-Base interactions energy: -475.905 where: short stacking energy: -188.970 Base-Backbone interact. energy: -0.141 local terms energy: -195.813577 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -660.192596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.192596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.813050 (E_RNA) where: Base-Base interactions energy: -473.474 where: short stacking energy: -194.148 Base-Backbone interact. energy: -1.433 local terms energy: -193.905598 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -668.295023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.295023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.063248 (E_RNA) where: Base-Base interactions energy: -484.378 where: short stacking energy: -192.794 Base-Backbone interact. energy: -3.962 local terms energy: -183.723115 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -870.717857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.717857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.245477 (E_RNA) where: Base-Base interactions energy: -625.120 where: short stacking energy: -256.160 Base-Backbone interact. energy: 0.113 local terms energy: -256.238959 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: 10.528 (S_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: 196 Temperature: 0.950000 Total energy: -850.032963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.032963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.895426 (E_RNA) where: Base-Base interactions energy: -614.355 where: short stacking energy: -244.122 Base-Backbone interact. energy: -0.032 local terms energy: -237.507890 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -838.095647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.095647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.010367 (E_RNA) where: Base-Base interactions energy: -603.661 where: short stacking energy: -249.656 Base-Backbone interact. energy: -0.335 local terms energy: -246.014034 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -74.278 Dist. restrs. and SS energy: 11.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -813.496917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.496917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.500514 (E_RNA) where: Base-Base interactions energy: -587.806 where: short stacking energy: -239.137 Base-Backbone interact. energy: 1.431 local terms energy: -242.125860 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 15.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -755.333437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.333437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.114966 (E_RNA) where: Base-Base interactions energy: -527.623 where: short stacking energy: -203.958 Base-Backbone interact. energy: -1.162 local terms energy: -230.330199 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -762.984759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.984759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.056017 (E_RNA) where: Base-Base interactions energy: -545.628 where: short stacking energy: -228.055 Base-Backbone interact. energy: -0.582 local terms energy: -227.846407 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: 11.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -716.860000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.860000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.424622 (E_RNA) where: Base-Base interactions energy: -508.201 where: short stacking energy: -207.636 Base-Backbone interact. energy: 0.562 local terms energy: -211.786212 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -691.604735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.604735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.937578 (E_RNA) where: Base-Base interactions energy: -478.480 where: short stacking energy: -186.133 Base-Backbone interact. energy: -0.298 local terms energy: -216.158789 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -679.399190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.399190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.103706 (E_RNA) where: Base-Base interactions energy: -484.923 where: short stacking energy: -191.998 Base-Backbone interact. energy: -0.812 local terms energy: -199.368680 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -629.858542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.858542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.755044 (E_RNA) where: Base-Base interactions energy: -471.775 where: short stacking energy: -200.791 Base-Backbone interact. energy: 5.537 local terms energy: -172.516834 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 8.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -863.340019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.340019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.792032 (E_RNA) where: Base-Base interactions energy: -610.589 where: short stacking energy: -261.404 Base-Backbone interact. energy: -0.452 local terms energy: -261.751015 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -79.668 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -859.307595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.307595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.294933 (E_RNA) where: Base-Base interactions energy: -617.424 where: short stacking energy: -258.959 Base-Backbone interact. energy: 1.092 local terms energy: -255.962931 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: 12.987 (S_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: 197 Temperature: 1.000000 Total energy: -840.669717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.669717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.161543 (E_RNA) where: Base-Base interactions energy: -599.605 where: short stacking energy: -242.380 Base-Backbone interact. energy: 0.116 local terms energy: -245.672026 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -69.407 Dist. restrs. and SS energy: 4.492 (S_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: 197 Temperature: 1.050000 Total energy: -820.227407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.227407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.785193 (E_RNA) where: Base-Base interactions energy: -584.934 where: short stacking energy: -245.483 Base-Backbone interact. energy: 2.058 local terms energy: -255.908982 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -76.630 Dist. restrs. and SS energy: 18.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -746.883152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.883152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.028914 (E_RNA) where: Base-Base interactions energy: -526.395 where: short stacking energy: -225.514 Base-Backbone interact. energy: -0.461 local terms energy: -228.172466 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -778.331729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.331729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.051009 (E_RNA) where: Base-Base interactions energy: -561.326 where: short stacking energy: -229.427 Base-Backbone interact. energy: -0.472 local terms energy: -228.253250 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: 11.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -706.523421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.523421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.560512 (E_RNA) where: Base-Base interactions energy: -501.983 where: short stacking energy: -209.912 Base-Backbone interact. energy: -0.008 local terms energy: -206.569678 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -692.572400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.572400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.452295 (E_RNA) where: Base-Base interactions energy: -511.628 where: short stacking energy: -205.356 Base-Backbone interact. energy: 2.136 local terms energy: -186.959828 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -679.583349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.583349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.253270 (E_RNA) where: Base-Base interactions energy: -502.115 where: short stacking energy: -197.519 Base-Backbone interact. energy: -1.498 local terms energy: -177.640176 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -637.075453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.075453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.430580 (E_RNA) where: Base-Base interactions energy: -456.292 where: short stacking energy: -173.910 Base-Backbone interact. energy: 2.003 local terms energy: -188.141161 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -863.888023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.888023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.081865 (E_RNA) where: Base-Base interactions energy: -613.734 where: short stacking energy: -262.151 Base-Backbone interact. energy: -1.793 local terms energy: -261.554531 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -76.555 Dist. restrs. and SS energy: 13.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -855.332153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.332153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.007347 (E_RNA) where: Base-Base interactions energy: -620.130 where: short stacking energy: -265.244 Base-Backbone interact. energy: -0.713 local terms energy: -248.163707 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -73.891 Dist. restrs. and SS energy: 13.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -839.456795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.456795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.055007 (E_RNA) where: Base-Base interactions energy: -583.951 where: short stacking energy: -238.482 Base-Backbone interact. energy: -0.477 local terms energy: -257.626318 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -67.966 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -828.135038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.135038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.184501 (E_RNA) where: Base-Base interactions energy: -594.682 where: short stacking energy: -249.531 Base-Backbone interact. energy: -1.634 local terms energy: -240.868384 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -70.800 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -791.785295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.785295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.601131 (E_RNA) where: Base-Base interactions energy: -568.953 where: short stacking energy: -234.630 Base-Backbone interact. energy: -0.078 local terms energy: -230.569685 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -66.416 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -738.586896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.586896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.197265 (E_RNA) where: Base-Base interactions energy: -525.582 where: short stacking energy: -216.403 Base-Backbone interact. energy: -0.860 local terms energy: -219.755414 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -733.968667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.968667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.607346 (E_RNA) where: Base-Base interactions energy: -525.672 where: short stacking energy: -210.045 Base-Backbone interact. energy: -0.854 local terms energy: -214.081539 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -688.867086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.867086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.947690 (E_RNA) where: Base-Base interactions energy: -486.093 where: short stacking energy: -185.253 Base-Backbone interact. energy: -1.000 local terms energy: -206.855189 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -56.523 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -663.219944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.219944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.539357 (E_RNA) where: Base-Base interactions energy: -484.828 where: short stacking energy: -198.580 Base-Backbone interact. energy: -0.736 local terms energy: -189.975646 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 12.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -646.589556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.589556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.690711 (E_RNA) where: Base-Base interactions energy: -451.022 where: short stacking energy: -185.606 Base-Backbone interact. energy: -1.206 local terms energy: -199.462744 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -872.676724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.676724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.633816 (E_RNA) where: Base-Base interactions energy: -627.289 where: short stacking energy: -261.544 Base-Backbone interact. energy: -0.741 local terms energy: -258.603626 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -81.302 Dist. restrs. and SS energy: 13.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -856.112042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.112042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.351269 (E_RNA) where: Base-Base interactions energy: -600.099 where: short stacking energy: -257.834 Base-Backbone interact. energy: -1.449 local terms energy: -265.802910 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -74.275 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -838.669846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.669846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.315471 (E_RNA) where: Base-Base interactions energy: -601.151 where: short stacking energy: -233.675 Base-Backbone interact. energy: -1.123 local terms energy: -238.040997 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -824.170975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.170975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.433271 (E_RNA) where: Base-Base interactions energy: -588.597 where: short stacking energy: -242.564 Base-Backbone interact. energy: 2.138 local terms energy: -246.974792 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -69.174 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -768.959402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.959402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.120474 (E_RNA) where: Base-Base interactions energy: -535.652 where: short stacking energy: -218.612 Base-Backbone interact. energy: -0.548 local terms energy: -238.920378 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -702.403854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.403854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.739640 (E_RNA) where: Base-Base interactions energy: -494.506 where: short stacking energy: -190.619 Base-Backbone interact. energy: -1.235 local terms energy: -216.999091 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -712.522380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.522380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.694869 (E_RNA) where: Base-Base interactions energy: -494.970 where: short stacking energy: -215.635 Base-Backbone interact. energy: -0.774 local terms energy: -224.950537 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -688.603180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.603180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.249905 (E_RNA) where: Base-Base interactions energy: -491.914 where: short stacking energy: -189.843 Base-Backbone interact. energy: -1.576 local terms energy: -196.759733 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -662.526254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.526254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.494888 (E_RNA) where: Base-Base interactions energy: -479.014 where: short stacking energy: -202.189 Base-Backbone interact. energy: -1.271 local terms energy: -194.209774 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -645.428052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.428052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.339471 (E_RNA) where: Base-Base interactions energy: -478.651 where: short stacking energy: -182.986 Base-Backbone interact. energy: -0.115 local terms energy: -178.574039 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 11.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -872.986791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.986791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.706702 (E_RNA) where: Base-Base interactions energy: -614.054 where: short stacking energy: -256.373 Base-Backbone interact. energy: -1.131 local terms energy: -271.522149 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: 13.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -859.548187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.548187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.188617 (E_RNA) where: Base-Base interactions energy: -621.159 where: short stacking energy: -267.698 Base-Backbone interact. energy: 0.724 local terms energy: -252.753861 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -75.711 Dist. restrs. and SS energy: 13.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -834.463563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.463563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.012887 (E_RNA) where: Base-Base interactions energy: -597.639 where: short stacking energy: -229.867 Base-Backbone interact. energy: -1.327 local terms energy: -238.047014 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -67.202 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -843.697322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.697322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.347548 (E_RNA) where: Base-Base interactions energy: -605.867 where: short stacking energy: -251.343 Base-Backbone interact. energy: 1.099 local terms energy: -250.580322 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -73.357 Dist. restrs. and SS energy: 11.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -784.348545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.348545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.496986 (E_RNA) where: Base-Base interactions energy: -568.683 where: short stacking energy: -226.388 Base-Backbone interact. energy: 0.719 local terms energy: -224.533477 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -718.420014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.420014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.427423 (E_RNA) where: Base-Base interactions energy: -515.374 where: short stacking energy: -212.920 Base-Backbone interact. energy: -2.707 local terms energy: -206.346974 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -719.903697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.903697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.931973 (E_RNA) where: Base-Base interactions energy: -524.459 where: short stacking energy: -215.536 Base-Backbone interact. energy: -1.432 local terms energy: -202.041162 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -665.498700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.498700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.095962 (E_RNA) where: Base-Base interactions energy: -476.396 where: short stacking energy: -191.986 Base-Backbone interact. energy: -0.170 local terms energy: -194.530025 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -625.122262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.122262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.179583 (E_RNA) where: Base-Base interactions energy: -441.280 where: short stacking energy: -164.858 Base-Backbone interact. energy: 0.175 local terms energy: -186.074904 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -675.647775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.647775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.409146 (E_RNA) where: Base-Base interactions energy: -490.350 where: short stacking energy: -198.147 Base-Backbone interact. energy: -0.578 local terms energy: -190.481452 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -875.322462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.322462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.539565 (E_RNA) where: Base-Base interactions energy: -631.159 where: short stacking energy: -271.950 Base-Backbone interact. energy: -0.751 local terms energy: -252.630065 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -73.432 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -854.305366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.305366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.559823 (E_RNA) where: Base-Base interactions energy: -607.733 where: short stacking energy: -252.145 Base-Backbone interact. energy: -0.988 local terms energy: -257.838653 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -74.060 Dist. restrs. and SS energy: 12.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -836.239004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.239004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.715604 (E_RNA) where: Base-Base interactions energy: -594.339 where: short stacking energy: -232.796 Base-Backbone interact. energy: -0.076 local terms energy: -242.300723 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -68.721 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -836.173876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.173876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.580796 (E_RNA) where: Base-Base interactions energy: -591.674 where: short stacking energy: -243.276 Base-Backbone interact. energy: 0.594 local terms energy: -250.501264 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -77.391 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -795.992277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.992277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.069480 (E_RNA) where: Base-Base interactions energy: -570.500 where: short stacking energy: -249.159 Base-Backbone interact. energy: 0.936 local terms energy: -235.505821 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -77.975 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -719.378382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.378382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.126336 (E_RNA) where: Base-Base interactions energy: -524.770 where: short stacking energy: -193.759 Base-Backbone interact. energy: 2.646 local terms energy: -200.002756 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -710.946823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.946823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.514921 (E_RNA) where: Base-Base interactions energy: -504.467 where: short stacking energy: -214.903 Base-Backbone interact. energy: 5.736 local terms energy: -216.784216 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -695.420013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.420013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.510898 (E_RNA) where: Base-Base interactions energy: -511.979 where: short stacking energy: -179.089 Base-Backbone interact. energy: -0.838 local terms energy: -185.693948 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -662.627486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.627486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.493753 (E_RNA) where: Base-Base interactions energy: -489.619 where: short stacking energy: -198.750 Base-Backbone interact. energy: -0.922 local terms energy: -176.952433 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -669.241617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.241617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.081603 (E_RNA) where: Base-Base interactions energy: -470.362 where: short stacking energy: -180.429 Base-Backbone interact. energy: -2.015 local terms energy: -200.705349 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -864.332651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.332651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.940094 (E_RNA) where: Base-Base interactions energy: -616.849 where: short stacking energy: -259.778 Base-Backbone interact. energy: -0.517 local terms energy: -258.574151 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -77.621 Dist. restrs. and SS energy: 11.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -835.947715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.947715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.877692 (E_RNA) where: Base-Base interactions energy: -614.032 where: short stacking energy: -250.166 Base-Backbone interact. energy: -1.060 local terms energy: -228.785514 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -858.406379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.406379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.584420 (E_RNA) where: Base-Base interactions energy: -596.118 where: short stacking energy: -254.936 Base-Backbone interact. energy: -0.209 local terms energy: -268.257712 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -78.494 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -820.742712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.742712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.021951 (E_RNA) where: Base-Base interactions energy: -581.825 where: short stacking energy: -208.408 Base-Backbone interact. energy: -0.925 local terms energy: -238.272355 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -794.588497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.588497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.797210 (E_RNA) where: Base-Base interactions energy: -576.904 where: short stacking energy: -230.205 Base-Backbone interact. energy: -0.908 local terms energy: -222.985572 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -724.127722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.127722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.294755 (E_RNA) where: Base-Base interactions energy: -534.189 where: short stacking energy: -196.623 Base-Backbone interact. energy: 3.847 local terms energy: -196.952489 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -56.921 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -727.295584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.295584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.202133 (E_RNA) where: Base-Base interactions energy: -508.229 where: short stacking energy: -219.145 Base-Backbone interact. energy: -1.341 local terms energy: -226.632668 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -658.519262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.519262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.565487 (E_RNA) where: Base-Base interactions energy: -485.394 where: short stacking energy: -207.062 Base-Backbone interact. energy: 1.690 local terms energy: -177.860561 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -680.972107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.972107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.264842 (E_RNA) where: Base-Base interactions energy: -488.104 where: short stacking energy: -192.358 Base-Backbone interact. energy: -0.087 local terms energy: -201.073766 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -659.469278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.469278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.427269 (E_RNA) where: Base-Base interactions energy: -471.695 where: short stacking energy: -176.413 Base-Backbone interact. energy: -0.830 local terms energy: -192.901814 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -54.329 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -863.870698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.870698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.912738 (E_RNA) where: Base-Base interactions energy: -620.483 where: short stacking energy: -265.839 Base-Backbone interact. energy: -0.414 local terms energy: -254.016509 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -72.977 Dist. restrs. and SS energy: 11.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -855.445880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.445880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.464322 (E_RNA) where: Base-Base interactions energy: -621.259 where: short stacking energy: -255.617 Base-Backbone interact. energy: -1.263 local terms energy: -240.941925 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -72.944 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -840.918502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.918502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.942650 (E_RNA) where: Base-Base interactions energy: -597.266 where: short stacking energy: -250.146 Base-Backbone interact. energy: -0.504 local terms energy: -252.172138 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -74.565 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -835.848839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.848839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.359389 (E_RNA) where: Base-Base interactions energy: -607.252 where: short stacking energy: -230.641 Base-Backbone interact. energy: 0.983 local terms energy: -232.090417 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -769.807220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.807220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.509129 (E_RNA) where: Base-Base interactions energy: -553.719 where: short stacking energy: -223.050 Base-Backbone interact. energy: 0.343 local terms energy: -226.133730 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -740.735765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.735765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.732503 (E_RNA) where: Base-Base interactions energy: -529.238 where: short stacking energy: -215.119 Base-Backbone interact. energy: -1.125 local terms energy: -220.369520 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -60.935 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -691.162294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.162294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.604517 (E_RNA) where: Base-Base interactions energy: -505.743 where: short stacking energy: -192.611 Base-Backbone interact. energy: 1.396 local terms energy: -192.257634 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -700.747654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.747654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.867159 (E_RNA) where: Base-Base interactions energy: -496.801 where: short stacking energy: -211.165 Base-Backbone interact. energy: -2.041 local terms energy: -208.024756 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -657.795462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.795462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.576003 (E_RNA) where: Base-Base interactions energy: -452.677 where: short stacking energy: -169.046 Base-Backbone interact. energy: 1.082 local terms energy: -208.980555 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -624.403716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.403716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.134229 (E_RNA) where: Base-Base interactions energy: -457.093 where: short stacking energy: -172.621 Base-Backbone interact. energy: 0.427 local terms energy: -180.468608 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 12.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -864.428859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.428859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.368172 (E_RNA) where: Base-Base interactions energy: -615.102 where: short stacking energy: -258.030 Base-Backbone interact. energy: -0.085 local terms energy: -258.181698 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -859.918786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.918786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.779727 (E_RNA) where: Base-Base interactions energy: -614.953 where: short stacking energy: -245.332 Base-Backbone interact. energy: 2.702 local terms energy: -257.529199 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -68.918 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -863.813558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.813558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.830452 (E_RNA) where: Base-Base interactions energy: -601.771 where: short stacking energy: -249.158 Base-Backbone interact. energy: -0.166 local terms energy: -266.893113 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -71.975 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -813.708458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.453132 (E_RNA) where: Base-Base interactions energy: -589.674 where: short stacking energy: -235.132 Base-Backbone interact. energy: -0.567 local terms energy: -226.212038 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -782.063300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.063300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.522282 (E_RNA) where: Base-Base interactions energy: -560.519 where: short stacking energy: -231.519 Base-Backbone interact. energy: -0.977 local terms energy: -228.025997 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -717.046279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.046279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.507995 (E_RNA) where: Base-Base interactions energy: -510.259 where: short stacking energy: -210.117 Base-Backbone interact. energy: -1.627 local terms energy: -212.621803 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -739.710532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.710532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.746473 (E_RNA) where: Base-Base interactions energy: -529.595 where: short stacking energy: -205.939 Base-Backbone interact. energy: -1.346 local terms energy: -215.805468 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -714.639133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.639133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.451698 (E_RNA) where: Base-Base interactions energy: -516.524 where: short stacking energy: -206.711 Base-Backbone interact. energy: -0.468 local terms energy: -200.460611 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -652.241234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.241234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.958229 (E_RNA) where: Base-Base interactions energy: -479.457 where: short stacking energy: -184.827 Base-Backbone interact. energy: 2.982 local terms energy: -189.482950 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -669.283964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.283964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.042491 (E_RNA) where: Base-Base interactions energy: -480.863 where: short stacking energy: -192.953 Base-Backbone interact. energy: -0.382 local terms energy: -192.797205 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -57.246 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -856.276647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.276647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.864888 (E_RNA) where: Base-Base interactions energy: -623.802 where: short stacking energy: -254.657 Base-Backbone interact. energy: -2.071 local terms energy: -242.991712 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: 12.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -846.999023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.999023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.915932 (E_RNA) where: Base-Base interactions energy: -602.267 where: short stacking energy: -256.524 Base-Backbone interact. energy: -0.083 local terms energy: -250.565752 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -836.281332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.281332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.359793 (E_RNA) where: Base-Base interactions energy: -608.029 where: short stacking energy: -249.746 Base-Backbone interact. energy: -0.191 local terms energy: -234.140471 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -68.939 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -829.095996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.095996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.808167 (E_RNA) where: Base-Base interactions energy: -600.098 where: short stacking energy: -241.021 Base-Backbone interact. energy: -0.139 local terms energy: -229.571538 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -66.783 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -784.501335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.501335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.467704 (E_RNA) where: Base-Base interactions energy: -571.851 where: short stacking energy: -216.799 Base-Backbone interact. energy: 0.831 local terms energy: -221.447878 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -756.509687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.509687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.371295 (E_RNA) where: Base-Base interactions energy: -544.873 where: short stacking energy: -203.601 Base-Backbone interact. energy: 1.240 local terms energy: -216.738394 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -712.686397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.686397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.258332 (E_RNA) where: Base-Base interactions energy: -524.306 where: short stacking energy: -214.893 Base-Backbone interact. energy: -0.486 local terms energy: -192.466566 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -707.092166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.092166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.281184 (E_RNA) where: Base-Base interactions energy: -506.954 where: short stacking energy: -176.646 Base-Backbone interact. energy: 4.549 local terms energy: -205.876186 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -612.996517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.996517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.030859 (E_RNA) where: Base-Base interactions energy: -446.588 where: short stacking energy: -175.366 Base-Backbone interact. energy: 4.049 local terms energy: -186.491603 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 16.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -684.363940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.363940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.763584 (E_RNA) where: Base-Base interactions energy: -489.716 where: short stacking energy: -186.799 Base-Backbone interact. energy: 0.240 local terms energy: -197.287165 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -880.605298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.605298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.404850 (E_RNA) where: Base-Base interactions energy: -630.529 where: short stacking energy: -256.366 Base-Backbone interact. energy: -0.484 local terms energy: -265.391739 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: 15.800 (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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -855.829936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.829936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.228563 (E_RNA) where: Base-Base interactions energy: -621.238 where: short stacking energy: -262.784 Base-Backbone interact. energy: -0.687 local terms energy: -248.303504 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: 14.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -837.394945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.394945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.829903 (E_RNA) where: Base-Base interactions energy: -605.913 where: short stacking energy: -247.228 Base-Backbone interact. energy: 2.375 local terms energy: -244.291672 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -70.994 Dist. restrs. and SS energy: 10.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -817.528892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.528892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.554838 (E_RNA) where: Base-Base interactions energy: -583.080 where: short stacking energy: -221.538 Base-Backbone interact. energy: 0.136 local terms energy: -235.611016 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -778.031728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.031728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.282396 (E_RNA) where: Base-Base interactions energy: -561.403 where: short stacking energy: -220.343 Base-Backbone interact. energy: 0.576 local terms energy: -223.455736 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -750.240144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.240144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.718797 (E_RNA) where: Base-Base interactions energy: -539.687 where: short stacking energy: -208.247 Base-Backbone interact. energy: -0.254 local terms energy: -210.777542 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -725.803973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.803973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.423330 (E_RNA) where: Base-Base interactions energy: -519.763 where: short stacking energy: -196.018 Base-Backbone interact. energy: 3.119 local terms energy: -211.779060 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -60.375 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -677.394363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.394363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.726976 (E_RNA) where: Base-Base interactions energy: -470.304 where: short stacking energy: -189.760 Base-Backbone interact. energy: -0.851 local terms energy: -217.572126 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: 11.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -654.345050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.345050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.214294 (E_RNA) where: Base-Base interactions energy: -465.993 where: short stacking energy: -178.574 Base-Backbone interact. energy: 0.688 local terms energy: -196.909880 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -613.347477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.347477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.724356 (E_RNA) where: Base-Base interactions energy: -438.959 where: short stacking energy: -166.157 Base-Backbone interact. energy: 0.768 local terms energy: -182.533438 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -885.752326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.752326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.260140 (E_RNA) where: Base-Base interactions energy: -640.925 where: short stacking energy: -262.210 Base-Backbone interact. energy: -0.645 local terms energy: -258.690416 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -71.706 Dist. restrs. and SS energy: 14.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -859.958614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.958614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.397816 (E_RNA) where: Base-Base interactions energy: -615.060 where: short stacking energy: -253.447 Base-Backbone interact. energy: 1.721 local terms energy: -257.058787 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -72.638 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -833.536145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.536145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.042706 (E_RNA) where: Base-Base interactions energy: -607.518 where: short stacking energy: -256.965 Base-Backbone interact. energy: 1.697 local terms energy: -237.221424 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -72.831 Dist. restrs. and SS energy: 9.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -829.219418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.219418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.608492 (E_RNA) where: Base-Base interactions energy: -590.972 where: short stacking energy: -220.882 Base-Backbone interact. energy: -1.567 local terms energy: -239.069380 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -790.609906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.609906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.082500 (E_RNA) where: Base-Base interactions energy: -574.340 where: short stacking energy: -223.801 Base-Backbone interact. energy: -0.081 local terms energy: -219.661654 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -745.294827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.294827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.490039 (E_RNA) where: Base-Base interactions energy: -530.106 where: short stacking energy: -199.832 Base-Backbone interact. energy: -1.239 local terms energy: -218.145177 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -727.351137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.351137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.998537 (E_RNA) where: Base-Base interactions energy: -522.806 where: short stacking energy: -217.163 Base-Backbone interact. energy: -0.667 local terms energy: -205.525598 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -660.701774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.701774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.409202 (E_RNA) where: Base-Base interactions energy: -464.293 where: short stacking energy: -184.923 Base-Backbone interact. energy: -2.236 local terms energy: -199.879852 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -645.135330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.135330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.040108 (E_RNA) where: Base-Base interactions energy: -464.388 where: short stacking energy: -178.004 Base-Backbone interact. energy: -0.945 local terms energy: -182.706605 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -631.138979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.138979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.777003 (E_RNA) where: Base-Base interactions energy: -451.848 where: short stacking energy: -170.532 Base-Backbone interact. energy: 0.383 local terms energy: -187.312247 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -868.861471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.861471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.326457 (E_RNA) where: Base-Base interactions energy: -612.541 where: short stacking energy: -247.614 Base-Backbone interact. energy: -1.783 local terms energy: -265.002311 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -77.959 Dist. restrs. and SS energy: 10.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -850.240956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.240956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.137135 (E_RNA) where: Base-Base interactions energy: -616.156 where: short stacking energy: -243.357 Base-Backbone interact. energy: -0.938 local terms energy: -250.042675 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 16.896 (S_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: 208 Temperature: 1.000000 Total energy: -833.796032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.796032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.229582 (E_RNA) where: Base-Base interactions energy: -613.206 where: short stacking energy: -237.592 Base-Backbone interact. energy: -1.603 local terms energy: -221.420514 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -68.606 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -816.144798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.144798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.771975 (E_RNA) where: Base-Base interactions energy: -591.791 where: short stacking energy: -249.610 Base-Backbone interact. energy: 1.251 local terms energy: -234.231717 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -75.990 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -802.108057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.108057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.710580 (E_RNA) where: Base-Base interactions energy: -578.895 where: short stacking energy: -220.168 Base-Backbone interact. energy: 2.556 local terms energy: -231.372053 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -762.772610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.772610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.200468 (E_RNA) where: Base-Base interactions energy: -527.965 where: short stacking energy: -204.069 Base-Backbone interact. energy: -0.827 local terms energy: -239.408889 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -742.719142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.719142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.711281 (E_RNA) where: Base-Base interactions energy: -531.406 where: short stacking energy: -204.356 Base-Backbone interact. energy: 1.980 local terms energy: -218.285019 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -653.261896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.261896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.885233 (E_RNA) where: Base-Base interactions energy: -472.412 where: short stacking energy: -182.945 Base-Backbone interact. energy: -0.964 local terms energy: -185.508674 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -626.425438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.425438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.790849 (E_RNA) where: Base-Base interactions energy: -452.509 where: short stacking energy: -175.427 Base-Backbone interact. energy: -1.703 local terms energy: -186.579530 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 14.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -666.606897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.606897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.050602 (E_RNA) where: Base-Base interactions energy: -466.225 where: short stacking energy: -202.504 Base-Backbone interact. energy: 0.310 local terms energy: -204.135593 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -867.223990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.223990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.068101 (E_RNA) where: Base-Base interactions energy: -615.428 where: short stacking energy: -256.775 Base-Backbone interact. energy: -0.991 local terms energy: -262.649043 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -71.212 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -854.055170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.055170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.194418 (E_RNA) where: Base-Base interactions energy: -601.351 where: short stacking energy: -225.827 Base-Backbone interact. energy: -1.459 local terms energy: -251.384683 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -854.903674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.903674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.040027 (E_RNA) where: Base-Base interactions energy: -624.437 where: short stacking energy: -256.625 Base-Backbone interact. energy: -0.701 local terms energy: -239.902428 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -72.842 Dist. restrs. and SS energy: 10.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -797.535920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.535920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.759525 (E_RNA) where: Base-Base interactions energy: -578.071 where: short stacking energy: -236.854 Base-Backbone interact. energy: -1.335 local terms energy: -228.353653 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -824.018304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.018304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.226284 (E_RNA) where: Base-Base interactions energy: -574.674 where: short stacking energy: -230.307 Base-Backbone interact. energy: -0.572 local terms energy: -254.980230 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -756.562648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.562648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.704743 (E_RNA) where: Base-Base interactions energy: -534.677 where: short stacking energy: -215.566 Base-Backbone interact. energy: 0.564 local terms energy: -226.591557 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -746.210179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.210179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.915294 (E_RNA) where: Base-Base interactions energy: -557.298 where: short stacking energy: -214.253 Base-Backbone interact. energy: 2.081 local terms energy: -191.698373 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -659.941280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.941280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.787505 (E_RNA) where: Base-Base interactions energy: -467.449 where: short stacking energy: -184.653 Base-Backbone interact. energy: -0.100 local terms energy: -199.238097 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -644.622143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.622143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.560215 (E_RNA) where: Base-Base interactions energy: -474.902 where: short stacking energy: -178.947 Base-Backbone interact. energy: -0.825 local terms energy: -178.833335 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -652.748056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.748056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.774109 (E_RNA) where: Base-Base interactions energy: -467.257 where: short stacking energy: -185.345 Base-Backbone interact. energy: 1.071 local terms energy: -190.588514 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -868.046271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.046271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.407575 (E_RNA) where: Base-Base interactions energy: -618.674 where: short stacking energy: -252.341 Base-Backbone interact. energy: -1.874 local terms energy: -252.859301 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -74.648 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -835.120436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.120436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.959255 (E_RNA) where: Base-Base interactions energy: -595.842 where: short stacking energy: -237.806 Base-Backbone interact. energy: 2.925 local terms energy: -243.042509 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -837.445990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.445990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.866103 (E_RNA) where: Base-Base interactions energy: -586.370 where: short stacking energy: -236.219 Base-Backbone interact. energy: -1.013 local terms energy: -256.483454 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -71.603 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -798.646058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.646058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.961453 (E_RNA) where: Base-Base interactions energy: -574.965 where: short stacking energy: -222.604 Base-Backbone interact. energy: -1.298 local terms energy: -232.698143 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -814.450305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.450305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.486071 (E_RNA) where: Base-Base interactions energy: -575.091 where: short stacking energy: -230.065 Base-Backbone interact. energy: -0.480 local terms energy: -247.915337 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -761.020447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.020447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.068071 (E_RNA) where: Base-Base interactions energy: -530.223 where: short stacking energy: -213.304 Base-Backbone interact. energy: 0.286 local terms energy: -233.130425 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -732.946751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.946751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.628902 (E_RNA) where: Base-Base interactions energy: -533.221 where: short stacking energy: -192.843 Base-Backbone interact. energy: 1.840 local terms energy: -202.247843 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -674.888036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.888036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.810858 (E_RNA) where: Base-Base interactions energy: -472.662 where: short stacking energy: -190.205 Base-Backbone interact. energy: 0.871 local terms energy: -211.020187 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -670.855889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.855889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.748245 (E_RNA) where: Base-Base interactions energy: -495.096 where: short stacking energy: -193.478 Base-Backbone interact. energy: 0.117 local terms energy: -181.769192 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -617.719250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.719250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.581421 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.599 local terms energy: -180.305399 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -873.880670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.880670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.889526 (E_RNA) where: Base-Base interactions energy: -623.779 where: short stacking energy: -241.421 Base-Backbone interact. energy: -1.331 local terms energy: -253.779718 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -71.901 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -852.677133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.677133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.832638 (E_RNA) where: Base-Base interactions energy: -608.125 where: short stacking energy: -251.953 Base-Backbone interact. energy: -0.908 local terms energy: -251.798852 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -842.973577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.973577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.389639 (E_RNA) where: Base-Base interactions energy: -615.644 where: short stacking energy: -237.076 Base-Backbone interact. energy: -1.409 local terms energy: -228.337047 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -836.288306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.288306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.078294 (E_RNA) where: Base-Base interactions energy: -591.765 where: short stacking energy: -245.278 Base-Backbone interact. energy: -0.680 local terms energy: -250.633273 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -774.456808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.456808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.391507 (E_RNA) where: Base-Base interactions energy: -556.218 where: short stacking energy: -224.308 Base-Backbone interact. energy: -0.558 local terms energy: -231.614898 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: 13.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -741.274326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.274326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.151677 (E_RNA) where: Base-Base interactions energy: -528.282 where: short stacking energy: -213.189 Base-Backbone interact. energy: -0.221 local terms energy: -216.649231 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -61.203 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -721.567072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.567072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.782204 (E_RNA) where: Base-Base interactions energy: -516.084 where: short stacking energy: -197.928 Base-Backbone interact. energy: -0.404 local terms energy: -207.293846 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -659.154486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.154486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.861752 (E_RNA) where: Base-Base interactions energy: -478.888 where: short stacking energy: -191.936 Base-Backbone interact. energy: 2.105 local terms energy: -190.078614 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 7.707 (S_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: 211 Temperature: 1.300000 Total energy: -656.701910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.701910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.410028 (E_RNA) where: Base-Base interactions energy: -479.360 where: short stacking energy: -196.976 Base-Backbone interact. energy: -0.820 local terms energy: -179.229885 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -640.542578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.542578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.265182 (E_RNA) where: Base-Base interactions energy: -448.379 where: short stacking energy: -179.393 Base-Backbone interact. energy: -0.279 local terms energy: -198.608083 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -858.749736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.749736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.785456 (E_RNA) where: Base-Base interactions energy: -616.431 where: short stacking energy: -245.243 Base-Backbone interact. energy: 0.896 local terms energy: -250.249855 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -72.195 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -871.988344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.988344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.150010 (E_RNA) where: Base-Base interactions energy: -629.858 where: short stacking energy: -256.168 Base-Backbone interact. energy: -0.550 local terms energy: -247.742340 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -75.375 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -833.441505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.441505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.151176 (E_RNA) where: Base-Base interactions energy: -598.133 where: short stacking energy: -243.466 Base-Backbone interact. energy: 0.456 local terms energy: -240.473518 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -826.987993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.987993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.239691 (E_RNA) where: Base-Base interactions energy: -602.305 where: short stacking energy: -235.484 Base-Backbone interact. energy: -1.154 local terms energy: -226.780062 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -795.146909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.146909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.848455 (E_RNA) where: Base-Base interactions energy: -563.989 where: short stacking energy: -235.326 Base-Backbone interact. energy: -0.548 local terms energy: -240.311121 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -750.900453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.900453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.296465 (E_RNA) where: Base-Base interactions energy: -536.605 where: short stacking energy: -217.935 Base-Backbone interact. energy: -1.372 local terms energy: -220.319929 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -711.954345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.954345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.069873 (E_RNA) where: Base-Base interactions energy: -490.316 where: short stacking energy: -204.897 Base-Backbone interact. energy: 2.252 local terms energy: -229.005091 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -55.450 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -708.325442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.325442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.652728 (E_RNA) where: Base-Base interactions energy: -507.519 where: short stacking energy: -196.853 Base-Backbone interact. energy: 1.411 local terms energy: -203.544400 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -676.247265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.247265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.753454 (E_RNA) where: Base-Base interactions energy: -481.911 where: short stacking energy: -200.167 Base-Backbone interact. energy: 0.569 local terms energy: -204.411414 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -671.652004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.652004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.138317 (E_RNA) where: Base-Base interactions energy: -471.975 where: short stacking energy: -185.663 Base-Backbone interact. energy: 1.380 local terms energy: -203.543835 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -867.483973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.483973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.303624 (E_RNA) where: Base-Base interactions energy: -618.543 where: short stacking energy: -250.459 Base-Backbone interact. energy: -0.383 local terms energy: -256.377199 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -868.942377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.942377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.816919 (E_RNA) where: Base-Base interactions energy: -625.739 where: short stacking energy: -258.140 Base-Backbone interact. energy: -0.092 local terms energy: -249.985646 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -838.089698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.089698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.579881 (E_RNA) where: Base-Base interactions energy: -610.635 where: short stacking energy: -243.475 Base-Backbone interact. energy: -1.988 local terms energy: -233.956212 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -804.712770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.712770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.435877 (E_RNA) where: Base-Base interactions energy: -569.840 where: short stacking energy: -226.032 Base-Backbone interact. energy: -1.144 local terms energy: -238.451551 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -817.760548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.760548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.798611 (E_RNA) where: Base-Base interactions energy: -594.398 where: short stacking energy: -237.995 Base-Backbone interact. energy: 2.677 local terms energy: -227.077259 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -769.432284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.432284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.212924 (E_RNA) where: Base-Base interactions energy: -545.779 where: short stacking energy: -213.061 Base-Backbone interact. energy: -0.428 local terms energy: -228.005353 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -695.441615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.441615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.203101 (E_RNA) where: Base-Base interactions energy: -493.793 where: short stacking energy: -191.234 Base-Backbone interact. energy: -0.442 local terms energy: -206.968839 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -674.523533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.523533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.573114 (E_RNA) where: Base-Base interactions energy: -489.922 where: short stacking energy: -201.203 Base-Backbone interact. energy: 7.927 local terms energy: -205.577649 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 13.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -663.282159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.282159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.305426 (E_RNA) where: Base-Base interactions energy: -474.091 where: short stacking energy: -189.248 Base-Backbone interact. energy: -0.106 local terms energy: -200.108409 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -685.134682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.134682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.451830 (E_RNA) where: Base-Base interactions energy: -497.602 where: short stacking energy: -194.367 Base-Backbone interact. energy: -1.827 local terms energy: -189.022347 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -882.246809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.246809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.755999 (E_RNA) where: Base-Base interactions energy: -619.766 where: short stacking energy: -255.164 Base-Backbone interact. energy: -1.784 local terms energy: -266.205816 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -840.205845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.205845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.240404 (E_RNA) where: Base-Base interactions energy: -603.651 where: short stacking energy: -252.933 Base-Backbone interact. energy: -1.037 local terms energy: -244.551787 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: 9.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -837.191515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.191515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.682146 (E_RNA) where: Base-Base interactions energy: -606.520 where: short stacking energy: -251.744 Base-Backbone interact. energy: 5.309 local terms energy: -252.470561 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -779.946446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.783887 (E_RNA) where: Base-Base interactions energy: -559.111 where: short stacking energy: -215.078 Base-Backbone interact. energy: 0.836 local terms energy: -229.508179 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -60.199 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -776.818947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.818947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.310626 (E_RNA) where: Base-Base interactions energy: -556.599 where: short stacking energy: -216.910 Base-Backbone interact. energy: 2.523 local terms energy: -228.234965 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -787.775390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.775390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.965625 (E_RNA) where: Base-Base interactions energy: -559.714 where: short stacking energy: -217.882 Base-Backbone interact. energy: -0.301 local terms energy: -227.950285 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -729.849674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.849674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.729072 (E_RNA) where: Base-Base interactions energy: -524.327 where: short stacking energy: -204.830 Base-Backbone interact. energy: -1.531 local terms energy: -209.870537 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. 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: -696.732330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.732330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.570665 (E_RNA) where: Base-Base interactions energy: -480.410 where: short stacking energy: -200.524 Base-Backbone interact. energy: -0.795 local terms energy: -224.365610 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -686.638439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.638439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.500204 (E_RNA) where: Base-Base interactions energy: -493.407 where: short stacking energy: -171.641 Base-Backbone interact. energy: -1.232 local terms energy: -196.861620 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -672.748568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.748568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.082330 (E_RNA) where: Base-Base interactions energy: -485.914 where: short stacking energy: -195.141 Base-Backbone interact. energy: 0.613 local terms energy: -192.781757 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -873.232710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.232710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.060934 (E_RNA) where: Base-Base interactions energy: -620.927 where: short stacking energy: -259.531 Base-Backbone interact. energy: 0.380 local terms energy: -257.514179 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -842.910384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.910384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.280203 (E_RNA) where: Base-Base interactions energy: -594.280 where: short stacking energy: -232.809 Base-Backbone interact. energy: -0.546 local terms energy: -254.453879 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -71.137 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -844.897661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.897661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.282001 (E_RNA) where: Base-Base interactions energy: -603.477 where: short stacking energy: -251.308 Base-Backbone interact. energy: 0.014 local terms energy: -250.819079 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -78.549 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -779.286458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.286458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.975426 (E_RNA) where: Base-Base interactions energy: -560.242 where: short stacking energy: -224.636 Base-Backbone interact. energy: -0.590 local terms energy: -224.143084 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -780.277926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.277926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.570149 (E_RNA) where: Base-Base interactions energy: -556.885 where: short stacking energy: -210.287 Base-Backbone interact. energy: -1.520 local terms energy: -228.165023 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -788.803130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.803130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.476868 (E_RNA) where: Base-Base interactions energy: -561.999 where: short stacking energy: -208.206 Base-Backbone interact. energy: -1.572 local terms energy: -227.906347 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -58.645 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -691.162803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.162803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.560335 (E_RNA) where: Base-Base interactions energy: -478.331 where: short stacking energy: -185.716 Base-Backbone interact. energy: -0.749 local terms energy: -213.480968 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. 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: -686.935152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.935152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.906364 (E_RNA) where: Base-Base interactions energy: -492.936 where: short stacking energy: -198.693 Base-Backbone interact. energy: -1.321 local terms energy: -201.648697 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -677.777683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.777683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.119405 (E_RNA) where: Base-Base interactions energy: -480.846 where: short stacking energy: -174.188 Base-Backbone interact. energy: -1.695 local terms energy: -196.578416 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -652.597684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.597684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.004471 (E_RNA) where: Base-Base interactions energy: -477.057 where: short stacking energy: -186.532 Base-Backbone interact. energy: -1.212 local terms energy: -182.735567 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -853.874143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.874143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.572455 (E_RNA) where: Base-Base interactions energy: -616.415 where: short stacking energy: -246.072 Base-Backbone interact. energy: -1.201 local terms energy: -245.956794 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -881.335507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.335507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.237137 (E_RNA) where: Base-Base interactions energy: -635.124 where: short stacking energy: -265.895 Base-Backbone interact. energy: -0.419 local terms energy: -251.694636 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -71.021 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -805.470947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.470947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.213461 (E_RNA) where: Base-Base interactions energy: -578.164 where: short stacking energy: -233.597 Base-Backbone interact. energy: 0.143 local terms energy: -235.191954 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -832.242243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.242243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.736878 (E_RNA) where: Base-Base interactions energy: -588.882 where: short stacking energy: -240.148 Base-Backbone interact. energy: -0.640 local terms energy: -251.214774 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -785.234641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.234641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.500621 (E_RNA) where: Base-Base interactions energy: -561.057 where: short stacking energy: -225.111 Base-Backbone interact. energy: -1.977 local terms energy: -232.466251 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -793.692658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.692658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.524081 (E_RNA) where: Base-Base interactions energy: -565.353 where: short stacking energy: -221.651 Base-Backbone interact. energy: -0.762 local terms energy: -229.408921 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -66.864 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -696.050619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.050619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.790574 (E_RNA) where: Base-Base interactions energy: -504.674 where: short stacking energy: -198.015 Base-Backbone interact. energy: 0.262 local terms energy: -199.378285 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -668.224895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.224895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.576797 (E_RNA) where: Base-Base interactions energy: -480.863 where: short stacking energy: -194.816 Base-Backbone interact. energy: -0.503 local terms energy: -192.211032 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -690.476387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.476387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.531151 (E_RNA) where: Base-Base interactions energy: -506.084 where: short stacking energy: -194.902 Base-Backbone interact. energy: -1.414 local terms energy: -184.033746 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -671.078156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.078156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.566583 (E_RNA) where: Base-Base interactions energy: -477.001 where: short stacking energy: -183.080 Base-Backbone interact. energy: 5.808 local terms energy: -203.373654 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -864.548611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.548611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.713678 (E_RNA) where: Base-Base interactions energy: -620.100 where: short stacking energy: -250.966 Base-Backbone interact. energy: -0.850 local terms energy: -251.763532 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -855.084512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.084512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.380765 (E_RNA) where: Base-Base interactions energy: -611.495 where: short stacking energy: -251.200 Base-Backbone interact. energy: -2.050 local terms energy: -248.835077 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -809.058211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.058211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.923822 (E_RNA) where: Base-Base interactions energy: -585.379 where: short stacking energy: -234.192 Base-Backbone interact. energy: -0.290 local terms energy: -229.254607 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -796.399073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.399073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.800249 (E_RNA) where: Base-Base interactions energy: -579.441 where: short stacking energy: -232.594 Base-Backbone interact. energy: -0.372 local terms energy: -225.987301 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -803.696247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.696247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.769484 (E_RNA) where: Base-Base interactions energy: -591.567 where: short stacking energy: -242.720 Base-Backbone interact. energy: -0.555 local terms energy: -219.646788 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -768.198017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.198017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.543799 (E_RNA) where: Base-Base interactions energy: -547.559 where: short stacking energy: -215.195 Base-Backbone interact. energy: -0.216 local terms energy: -222.768822 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -61.101 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -706.339359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.339359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.382852 (E_RNA) where: Base-Base interactions energy: -487.387 where: short stacking energy: -195.046 Base-Backbone interact. energy: -0.903 local terms energy: -224.091969 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -670.552820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.552820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.317077 (E_RNA) where: Base-Base interactions energy: -483.911 where: short stacking energy: -193.878 Base-Backbone interact. energy: 1.115 local terms energy: -189.520965 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -656.826362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.826362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.040206 (E_RNA) where: Base-Base interactions energy: -468.384 where: short stacking energy: -173.248 Base-Backbone interact. energy: 2.935 local terms energy: -195.591016 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -632.692572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.692572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.240983 (E_RNA) where: Base-Base interactions energy: -457.796 where: short stacking energy: -176.046 Base-Backbone interact. energy: 0.910 local terms energy: -181.355356 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -867.694913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.694913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.287213 (E_RNA) where: Base-Base interactions energy: -609.296 where: short stacking energy: -242.599 Base-Backbone interact. energy: -1.313 local terms energy: -263.678558 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -848.518933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.518933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.569799 (E_RNA) where: Base-Base interactions energy: -617.142 where: short stacking energy: -254.660 Base-Backbone interact. energy: -0.785 local terms energy: -237.643305 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -68.461 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -812.833426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.833426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.030824 (E_RNA) where: Base-Base interactions energy: -589.165 where: short stacking energy: -241.985 Base-Backbone interact. energy: -0.917 local terms energy: -227.948214 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -792.093684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.093684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.979682 (E_RNA) where: Base-Base interactions energy: -563.759 where: short stacking energy: -234.724 Base-Backbone interact. energy: -0.222 local terms energy: -242.998479 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: 14.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -795.891722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.891722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.241673 (E_RNA) where: Base-Base interactions energy: -575.851 where: short stacking energy: -229.061 Base-Backbone interact. energy: 0.152 local terms energy: -227.542707 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -766.417885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.417885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.374223 (E_RNA) where: Base-Base interactions energy: -559.461 where: short stacking energy: -220.405 Base-Backbone interact. energy: 1.897 local terms energy: -209.810089 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -710.944518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.944518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.802880 (E_RNA) where: Base-Base interactions energy: -498.948 where: short stacking energy: -183.995 Base-Backbone interact. energy: -1.203 local terms energy: -216.651605 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -693.247496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.247496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.960342 (E_RNA) where: Base-Base interactions energy: -497.157 where: short stacking energy: -199.205 Base-Backbone interact. energy: -0.765 local terms energy: -200.038930 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -648.509737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.509737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.109541 (E_RNA) where: Base-Base interactions energy: -445.986 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.526 local terms energy: -206.597501 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -628.043773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.043773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.843742 (E_RNA) where: Base-Base interactions energy: -453.794 where: short stacking energy: -168.702 Base-Backbone interact. energy: 1.863 local terms energy: -179.912776 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -869.633197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.633197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.168868 (E_RNA) where: Base-Base interactions energy: -625.138 where: short stacking energy: -251.788 Base-Backbone interact. energy: -0.409 local terms energy: -252.621002 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -862.111209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.111209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.530935 (E_RNA) where: Base-Base interactions energy: -617.388 where: short stacking energy: -260.994 Base-Backbone interact. energy: 0.745 local terms energy: -252.887528 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -75.093 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -813.986919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.986919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.228837 (E_RNA) where: Base-Base interactions energy: -593.159 where: short stacking energy: -243.463 Base-Backbone interact. energy: -0.175 local terms energy: -226.894764 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -800.724690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.724690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.557046 (E_RNA) where: Base-Base interactions energy: -573.838 where: short stacking energy: -239.140 Base-Backbone interact. energy: -1.545 local terms energy: -234.174581 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -73.482 Dist. restrs. and SS energy: 8.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -763.955128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.955128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.791031 (E_RNA) where: Base-Base interactions energy: -566.188 where: short stacking energy: -223.767 Base-Backbone interact. energy: -0.150 local terms energy: -208.453726 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -57.549 Dist. restrs. and SS energy: 10.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -753.404542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.404542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.632460 (E_RNA) where: Base-Base interactions energy: -543.976 where: short stacking energy: -215.486 Base-Backbone interact. energy: -1.017 local terms energy: -210.638813 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -734.231356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.231356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.955163 (E_RNA) where: Base-Base interactions energy: -538.133 where: short stacking energy: -217.317 Base-Backbone interact. energy: -1.400 local terms energy: -197.421848 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -707.482608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.482608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.473184 (E_RNA) where: Base-Base interactions energy: -511.075 where: short stacking energy: -209.594 Base-Backbone interact. energy: -1.002 local terms energy: -205.396350 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -682.063508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.063508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.593161 (E_RNA) where: Base-Base interactions energy: -481.148 where: short stacking energy: -189.104 Base-Backbone interact. energy: -1.101 local terms energy: -208.344028 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -57.989 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -651.531874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.531874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.300407 (E_RNA) where: Base-Base interactions energy: -447.723 where: short stacking energy: -175.287 Base-Backbone interact. energy: -1.660 local terms energy: -204.916928 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -54.439 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -877.695778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.695778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.286013 (E_RNA) where: Base-Base interactions energy: -620.599 where: short stacking energy: -262.519 Base-Backbone interact. energy: 0.098 local terms energy: -266.785615 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -851.191300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.191300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.999599 (E_RNA) where: Base-Base interactions energy: -609.041 where: short stacking energy: -256.286 Base-Backbone interact. energy: -0.594 local terms energy: -256.365385 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: 14.808 (S_DIST_RNA) chem. 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: -811.629900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.629900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.810998 (E_RNA) where: Base-Base interactions energy: -570.301 where: short stacking energy: -241.708 Base-Backbone interact. energy: 0.779 local terms energy: -253.288666 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: 11.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -806.714892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.714892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.904085 (E_RNA) where: Base-Base interactions energy: -576.466 where: short stacking energy: -235.028 Base-Backbone interact. energy: -0.916 local terms energy: -244.522031 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 15.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -771.770878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.770878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.463970 (E_RNA) where: Base-Base interactions energy: -548.934 where: short stacking energy: -202.178 Base-Backbone interact. energy: -0.110 local terms energy: -223.420274 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -793.534091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.534091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.247087 (E_RNA) where: Base-Base interactions energy: -589.251 where: short stacking energy: -234.676 Base-Backbone interact. energy: -1.156 local terms energy: -215.840238 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -68.115 Dist. restrs. and SS energy: 12.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -723.844721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.844721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.342087 (E_RNA) where: Base-Base interactions energy: -515.270 where: short stacking energy: -199.059 Base-Backbone interact. energy: -0.910 local terms energy: -209.162130 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -709.914445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.914445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.133291 (E_RNA) where: Base-Base interactions energy: -511.470 where: short stacking energy: -206.904 Base-Backbone interact. energy: 3.784 local terms energy: -209.447469 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -676.547776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.547776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.221817 (E_RNA) where: Base-Base interactions energy: -483.344 where: short stacking energy: -175.833 Base-Backbone interact. energy: 0.668 local terms energy: -195.546416 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -643.181626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.181626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.803741 (E_RNA) where: Base-Base interactions energy: -442.826 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.328 local terms energy: -205.649536 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -866.603036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.603036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.743180 (E_RNA) where: Base-Base interactions energy: -606.199 where: short stacking energy: -250.098 Base-Backbone interact. energy: -1.028 local terms energy: -265.516020 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -854.426819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.426819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.785096 (E_RNA) where: Base-Base interactions energy: -605.875 where: short stacking energy: -252.797 Base-Backbone interact. energy: -0.473 local terms energy: -264.437493 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: 16.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -809.513002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.513002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.110803 (E_RNA) where: Base-Base interactions energy: -578.305 where: short stacking energy: -243.729 Base-Backbone interact. energy: -0.373 local terms energy: -237.432781 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -70.466 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -817.668527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.668527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.021059 (E_RNA) where: Base-Base interactions energy: -588.536 where: short stacking energy: -233.958 Base-Backbone interact. energy: -0.904 local terms energy: -239.581359 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: 11.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -781.713617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.713617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.158688 (E_RNA) where: Base-Base interactions energy: -553.380 where: short stacking energy: -226.679 Base-Backbone interact. energy: -0.393 local terms energy: -228.385243 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -753.813118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.813118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.548801 (E_RNA) where: Base-Base interactions energy: -541.848 where: short stacking energy: -209.874 Base-Backbone interact. energy: -2.132 local terms energy: -213.568793 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -768.029208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.029208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.620140 (E_RNA) where: Base-Base interactions energy: -545.148 where: short stacking energy: -220.626 Base-Backbone interact. energy: -1.257 local terms energy: -236.215036 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -65.551 Dist. restrs. and SS energy: 14.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -718.422938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.422938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.144375 (E_RNA) where: Base-Base interactions energy: -507.247 where: short stacking energy: -216.771 Base-Backbone interact. energy: 0.509 local terms energy: -219.406735 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -69.404 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -705.752460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.752460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.482563 (E_RNA) where: Base-Base interactions energy: -512.272 where: short stacking energy: -184.729 Base-Backbone interact. energy: -1.353 local terms energy: -192.857226 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -633.512101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.512101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.830079 (E_RNA) where: Base-Base interactions energy: -455.501 where: short stacking energy: -174.769 Base-Backbone interact. energy: 0.570 local terms energy: -185.898641 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -884.228581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.228581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.375106 (E_RNA) where: Base-Base interactions energy: -640.058 where: short stacking energy: -263.799 Base-Backbone interact. energy: 0.237 local terms energy: -249.553785 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -842.557334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.557334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.546840 (E_RNA) where: Base-Base interactions energy: -608.832 where: short stacking energy: -254.692 Base-Backbone interact. energy: -0.523 local terms energy: -246.191702 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -72.579 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -800.109306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.109306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.312224 (E_RNA) where: Base-Base interactions energy: -571.293 where: short stacking energy: -227.131 Base-Backbone interact. energy: 0.074 local terms energy: -235.093279 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -807.319299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.319299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.305355 (E_RNA) where: Base-Base interactions energy: -578.280 where: short stacking energy: -230.699 Base-Backbone interact. energy: 0.278 local terms energy: -240.303559 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -785.688820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.688820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.041370 (E_RNA) where: Base-Base interactions energy: -557.702 where: short stacking energy: -222.086 Base-Backbone interact. energy: -0.921 local terms energy: -230.418404 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -734.698249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.698249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.593464 (E_RNA) where: Base-Base interactions energy: -506.371 where: short stacking energy: -197.488 Base-Backbone interact. energy: -0.046 local terms energy: -229.176726 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -770.645613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.645613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.688873 (E_RNA) where: Base-Base interactions energy: -553.967 where: short stacking energy: -223.692 Base-Backbone interact. energy: -0.257 local terms energy: -227.464798 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -700.816249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.816249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.123065 (E_RNA) where: Base-Base interactions energy: -504.684 where: short stacking energy: -199.632 Base-Backbone interact. energy: -1.530 local terms energy: -198.908490 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -684.587096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.587096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.364996 (E_RNA) where: Base-Base interactions energy: -486.188 where: short stacking energy: -174.777 Base-Backbone interact. energy: 0.642 local terms energy: -201.819249 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -618.542010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.542010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.101267 (E_RNA) where: Base-Base interactions energy: -448.973 where: short stacking energy: -165.341 Base-Backbone interact. energy: -1.699 local terms energy: -178.429437 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -872.624226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.624226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.449195 (E_RNA) where: Base-Base interactions energy: -620.853 where: short stacking energy: -253.365 Base-Backbone interact. energy: -0.280 local terms energy: -256.315762 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -72.253 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -849.194473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.194473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.559996 (E_RNA) where: Base-Base interactions energy: -603.997 where: short stacking energy: -254.626 Base-Backbone interact. energy: -0.700 local terms energy: -252.862507 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -808.095569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.095569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.409327 (E_RNA) where: Base-Base interactions energy: -572.205 where: short stacking energy: -223.067 Base-Backbone interact. energy: -1.138 local terms energy: -240.066173 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -795.205878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.205878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.652660 (E_RNA) where: Base-Base interactions energy: -571.059 where: short stacking energy: -241.636 Base-Backbone interact. energy: -0.352 local terms energy: -236.242090 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -70.626 Dist. restrs. and SS energy: 12.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -756.748143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.748143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.485213 (E_RNA) where: Base-Base interactions energy: -519.616 where: short stacking energy: -218.195 Base-Backbone interact. energy: -0.561 local terms energy: -240.308068 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -61.001 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -770.840253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.840253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.572713 (E_RNA) where: Base-Base interactions energy: -568.413 where: short stacking energy: -228.790 Base-Backbone interact. energy: -2.195 local terms energy: -208.964643 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -719.590264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.590264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.342797 (E_RNA) where: Base-Base interactions energy: -516.818 where: short stacking energy: -194.534 Base-Backbone interact. energy: -0.003 local terms energy: -203.521601 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -709.145178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.145178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.876925 (E_RNA) where: Base-Base interactions energy: -514.440 where: short stacking energy: -201.134 Base-Backbone interact. energy: -0.018 local terms energy: -198.418973 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -683.526015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.526015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.811976 (E_RNA) where: Base-Base interactions energy: -493.703 where: short stacking energy: -202.938 Base-Backbone interact. energy: 3.809 local terms energy: -202.917972 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -648.064583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.064583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.660214 (E_RNA) where: Base-Base interactions energy: -478.100 where: short stacking energy: -177.989 Base-Backbone interact. energy: 8.177 local terms energy: -182.737421 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -867.158050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.158050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.518988 (E_RNA) where: Base-Base interactions energy: -608.293 where: short stacking energy: -255.887 Base-Backbone interact. energy: -0.887 local terms energy: -265.339155 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -855.423583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.423583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.616685 (E_RNA) where: Base-Base interactions energy: -614.004 where: short stacking energy: -257.655 Base-Backbone interact. energy: -0.544 local terms energy: -247.069395 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -816.748840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.748840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.894561 (E_RNA) where: Base-Base interactions energy: -579.955 where: short stacking energy: -236.525 Base-Backbone interact. energy: 0.469 local terms energy: -251.408720 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -70.974 Dist. restrs. and SS energy: 14.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -800.781222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.781222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.652124 (E_RNA) where: Base-Base interactions energy: -557.373 where: short stacking energy: -230.773 Base-Backbone interact. energy: -0.347 local terms energy: -247.931949 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -772.554349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.554349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.964993 (E_RNA) where: Base-Base interactions energy: -552.428 where: short stacking energy: -216.525 Base-Backbone interact. energy: 1.557 local terms energy: -224.093076 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -759.959206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.959206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.284466 (E_RNA) where: Base-Base interactions energy: -543.026 where: short stacking energy: -213.081 Base-Backbone interact. energy: -0.726 local terms energy: -222.532336 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -730.866618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.866618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.319487 (E_RNA) where: Base-Base interactions energy: -524.341 where: short stacking energy: -208.334 Base-Backbone interact. energy: 1.354 local terms energy: -209.332011 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -708.116540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.116540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.173972 (E_RNA) where: Base-Base interactions energy: -506.768 where: short stacking energy: -191.754 Base-Backbone interact. energy: -0.672 local terms energy: -201.733398 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. 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: -664.228427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.228427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.955407 (E_RNA) where: Base-Base interactions energy: -479.164 where: short stacking energy: -191.552 Base-Backbone interact. energy: 2.701 local terms energy: -193.492588 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -663.933970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.933970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.630730 (E_RNA) where: Base-Base interactions energy: -483.319 where: short stacking energy: -205.973 Base-Backbone interact. energy: -1.668 local terms energy: -182.643759 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -866.986209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.986209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.777393 (E_RNA) where: Base-Base interactions energy: -617.841 where: short stacking energy: -255.642 Base-Backbone interact. energy: 0.069 local terms energy: -256.005385 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -76.333 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -855.854283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.854283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.334915 (E_RNA) where: Base-Base interactions energy: -604.965 where: short stacking energy: -251.718 Base-Backbone interact. energy: -1.138 local terms energy: -256.232465 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -832.557770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.557770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.940884 (E_RNA) where: Base-Base interactions energy: -594.690 where: short stacking energy: -237.931 Base-Backbone interact. energy: 0.497 local terms energy: -244.747607 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -794.416913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.416913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.611594 (E_RNA) where: Base-Base interactions energy: -578.724 where: short stacking energy: -218.728 Base-Backbone interact. energy: 1.609 local terms energy: -219.497252 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -774.909096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.909096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.961162 (E_RNA) where: Base-Base interactions energy: -564.410 where: short stacking energy: -225.909 Base-Backbone interact. energy: -0.539 local terms energy: -216.013125 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -775.795858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.795858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.441253 (E_RNA) where: Base-Base interactions energy: -557.129 where: short stacking energy: -222.952 Base-Backbone interact. energy: -2.015 local terms energy: -223.297779 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -65.994 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -720.560329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.560329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.941283 (E_RNA) where: Base-Base interactions energy: -526.195 where: short stacking energy: -202.239 Base-Backbone interact. energy: 1.503 local terms energy: -199.249341 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -714.448487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.448487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.051890 (E_RNA) where: Base-Base interactions energy: -514.023 where: short stacking energy: -196.629 Base-Backbone interact. energy: 0.692 local terms energy: -201.720785 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -638.116696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.116696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.234006 (E_RNA) where: Base-Base interactions energy: -458.633 where: short stacking energy: -186.342 Base-Backbone interact. energy: 0.750 local terms energy: -185.350456 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -658.768959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.768959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.578148 (E_RNA) where: Base-Base interactions energy: -483.600 where: short stacking energy: -170.903 Base-Backbone interact. energy: -1.072 local terms energy: -177.906105 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -883.275029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.275029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.745783 (E_RNA) where: Base-Base interactions energy: -617.285 where: short stacking energy: -255.914 Base-Backbone interact. energy: -0.550 local terms energy: -270.911205 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -75.292 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -871.404043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.404043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.179046 (E_RNA) where: Base-Base interactions energy: -627.769 where: short stacking energy: -250.288 Base-Backbone interact. energy: -0.404 local terms energy: -248.005783 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -815.383918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.383918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.218951 (E_RNA) where: Base-Base interactions energy: -585.387 where: short stacking energy: -228.091 Base-Backbone interact. energy: 0.973 local terms energy: -231.805063 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.835 (S_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: 226 Temperature: 1.050000 Total energy: -815.645063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.664254 (E_RNA) where: Base-Base interactions energy: -596.209 where: short stacking energy: -244.729 Base-Backbone interact. energy: -0.800 local terms energy: -223.655602 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -791.396378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.396378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.503976 (E_RNA) where: Base-Base interactions energy: -576.310 where: short stacking energy: -227.528 Base-Backbone interact. energy: 1.157 local terms energy: -223.351757 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -749.122452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.122452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.484104 (E_RNA) where: Base-Base interactions energy: -532.033 where: short stacking energy: -215.248 Base-Backbone interact. energy: 1.093 local terms energy: -225.544557 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -718.205300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.205300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.950450 (E_RNA) where: Base-Base interactions energy: -516.029 where: short stacking energy: -183.637 Base-Backbone interact. energy: 0.237 local terms energy: -203.158728 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -711.737780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.737780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.235653 (E_RNA) where: Base-Base interactions energy: -488.995 where: short stacking energy: -187.022 Base-Backbone interact. energy: -0.201 local terms energy: -226.039705 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -668.518589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.518589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.285206 (E_RNA) where: Base-Base interactions energy: -491.515 where: short stacking energy: -190.557 Base-Backbone interact. energy: 3.483 local terms energy: -188.252934 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -675.801847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.801847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.785109 (E_RNA) where: Base-Base interactions energy: -483.320 where: short stacking energy: -193.769 Base-Backbone interact. energy: -0.108 local terms energy: -198.356699 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -857.427247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.427247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.226998 (E_RNA) where: Base-Base interactions energy: -620.564 where: short stacking energy: -258.832 Base-Backbone interact. energy: 0.162 local terms energy: -241.825803 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -74.589 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -857.149340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.149340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.282611 (E_RNA) where: Base-Base interactions energy: -608.123 where: short stacking energy: -245.728 Base-Backbone interact. energy: 0.207 local terms energy: -256.366702 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -73.046 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -816.620147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.620147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.532497 (E_RNA) where: Base-Base interactions energy: -589.638 where: short stacking energy: -238.658 Base-Backbone interact. energy: 1.281 local terms energy: -230.175677 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -778.449184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.449184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.732927 (E_RNA) where: Base-Base interactions energy: -545.878 where: short stacking energy: -219.096 Base-Backbone interact. energy: 0.039 local terms energy: -238.894715 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -786.743216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.743216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.859470 (E_RNA) where: Base-Base interactions energy: -570.817 where: short stacking energy: -231.087 Base-Backbone interact. energy: -1.634 local terms energy: -221.409106 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -64.818 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -744.967191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.967191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.368256 (E_RNA) where: Base-Base interactions energy: -535.430 where: short stacking energy: -220.287 Base-Backbone interact. energy: 1.462 local terms energy: -211.400381 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -60.496 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -717.487167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.487167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.888067 (E_RNA) where: Base-Base interactions energy: -495.955 where: short stacking energy: -203.919 Base-Backbone interact. energy: -0.894 local terms energy: -227.039628 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -681.095833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.095833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.878393 (E_RNA) where: Base-Base interactions energy: -481.946 where: short stacking energy: -196.161 Base-Backbone interact. energy: -1.708 local terms energy: -202.224068 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -641.106965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.106965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.463835 (E_RNA) where: Base-Base interactions energy: -470.370 where: short stacking energy: -194.218 Base-Backbone interact. energy: 1.605 local terms energy: -186.699305 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 14.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -651.282850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.282850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.557319 (E_RNA) where: Base-Base interactions energy: -479.284 where: short stacking energy: -192.560 Base-Backbone interact. energy: 0.445 local terms energy: -173.718568 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -864.513425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.513425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.603038 (E_RNA) where: Base-Base interactions energy: -614.617 where: short stacking energy: -253.543 Base-Backbone interact. energy: 0.886 local terms energy: -255.872351 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -77.434 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -858.574499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.574499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.580162 (E_RNA) where: Base-Base interactions energy: -611.143 where: short stacking energy: -247.552 Base-Backbone interact. energy: -0.904 local terms energy: -252.532804 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -70.599 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -816.447738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.447738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.709833 (E_RNA) where: Base-Base interactions energy: -596.263 where: short stacking energy: -232.223 Base-Backbone interact. energy: -0.426 local terms energy: -221.020309 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -778.221304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.221304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.642063 (E_RNA) where: Base-Base interactions energy: -556.731 where: short stacking energy: -221.187 Base-Backbone interact. energy: 0.139 local terms energy: -226.049455 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -776.764670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.764670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.245502 (E_RNA) where: Base-Base interactions energy: -540.651 where: short stacking energy: -214.920 Base-Backbone interact. energy: -2.053 local terms energy: -235.541663 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -771.764502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.764502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.111167 (E_RNA) where: Base-Base interactions energy: -559.278 where: short stacking energy: -227.953 Base-Backbone interact. energy: 1.623 local terms energy: -220.456806 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -731.456216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.456216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.959184 (E_RNA) where: Base-Base interactions energy: -533.867 where: short stacking energy: -204.134 Base-Backbone interact. energy: 1.302 local terms energy: -204.394229 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -687.560038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.560038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.147621 (E_RNA) where: Base-Base interactions energy: -493.737 where: short stacking energy: -185.537 Base-Backbone interact. energy: -1.076 local terms energy: -194.334423 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -701.436513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.436513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.063528 (E_RNA) where: Base-Base interactions energy: -509.710 where: short stacking energy: -198.666 Base-Backbone interact. energy: 0.977 local terms energy: -200.329932 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -615.058881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.058881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.378022 (E_RNA) where: Base-Base interactions energy: -449.827 where: short stacking energy: -180.729 Base-Backbone interact. energy: -3.175 local terms energy: -175.375881 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 13.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -872.648735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.648735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.697725 (E_RNA) where: Base-Base interactions energy: -633.402 where: short stacking energy: -264.398 Base-Backbone interact. energy: -0.596 local terms energy: -247.699909 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -73.318 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -839.548192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.548192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.011663 (E_RNA) where: Base-Base interactions energy: -602.013 where: short stacking energy: -244.118 Base-Backbone interact. energy: -0.011 local terms energy: -237.987399 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -848.008528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.008528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.418284 (E_RNA) where: Base-Base interactions energy: -604.956 where: short stacking energy: -246.425 Base-Backbone interact. energy: -0.384 local terms energy: -250.078994 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -785.929794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.929794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.936150 (E_RNA) where: Base-Base interactions energy: -564.323 where: short stacking energy: -236.474 Base-Backbone interact. energy: -0.225 local terms energy: -222.388179 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -749.088298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.088298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.876256 (E_RNA) where: Base-Base interactions energy: -534.739 where: short stacking energy: -218.288 Base-Backbone interact. energy: -1.471 local terms energy: -218.666312 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -760.946995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.946995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.692263 (E_RNA) where: Base-Base interactions energy: -547.565 where: short stacking energy: -220.189 Base-Backbone interact. energy: -1.103 local terms energy: -223.024842 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -764.396892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.396892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.422338 (E_RNA) where: Base-Base interactions energy: -560.582 where: short stacking energy: -235.657 Base-Backbone interact. energy: -0.545 local terms energy: -214.294644 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -677.517595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.517595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.593561 (E_RNA) where: Base-Base interactions energy: -481.128 where: short stacking energy: -189.597 Base-Backbone interact. energy: 1.596 local terms energy: -204.061921 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -652.743692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.743692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.839569 (E_RNA) where: Base-Base interactions energy: -466.695 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.453 local terms energy: -190.691681 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -643.769914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.769914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.475174 (E_RNA) where: Base-Base interactions energy: -469.440 where: short stacking energy: -198.512 Base-Backbone interact. energy: 3.673 local terms energy: -189.707739 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 11.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -858.767748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.767748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.583881 (E_RNA) where: Base-Base interactions energy: -622.538 where: short stacking energy: -243.721 Base-Backbone interact. energy: -0.587 local terms energy: -237.459290 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -855.479286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.479286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.581615 (E_RNA) where: Base-Base interactions energy: -613.187 where: short stacking energy: -253.038 Base-Backbone interact. energy: -1.907 local terms energy: -248.487815 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -72.737 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -851.069037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.069037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.657818 (E_RNA) where: Base-Base interactions energy: -612.795 where: short stacking energy: -256.909 Base-Backbone interact. energy: -1.255 local terms energy: -244.608063 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -768.562987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.562987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.120823 (E_RNA) where: Base-Base interactions energy: -539.248 where: short stacking energy: -212.829 Base-Backbone interact. energy: -1.337 local terms energy: -228.535564 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -64.352 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -769.125727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.125727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.811135 (E_RNA) where: Base-Base interactions energy: -550.818 where: short stacking energy: -212.337 Base-Backbone interact. energy: -0.740 local terms energy: -221.253620 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -743.525578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.525578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.696983 (E_RNA) where: Base-Base interactions energy: -531.332 where: short stacking energy: -216.733 Base-Backbone interact. energy: -0.855 local terms energy: -225.509944 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -62.825 Dist. restrs. and SS energy: 14.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -784.741896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.741896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.959392 (E_RNA) where: Base-Base interactions energy: -566.025 where: short stacking energy: -231.889 Base-Backbone interact. energy: 4.874 local terms energy: -233.808685 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 10.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -673.579191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.579191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.732397 (E_RNA) where: Base-Base interactions energy: -476.526 where: short stacking energy: -191.169 Base-Backbone interact. energy: -0.184 local terms energy: -200.022861 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -649.525880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.525880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.210524 (E_RNA) where: Base-Base interactions energy: -457.861 where: short stacking energy: -185.108 Base-Backbone interact. energy: -1.337 local terms energy: -201.013446 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -626.983573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.983573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.436792 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -171.843 Base-Backbone interact. energy: 0.377 local terms energy: -191.833260 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -852.368802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.368802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.751444 (E_RNA) where: Base-Base interactions energy: -605.267 where: short stacking energy: -248.315 Base-Backbone interact. energy: -1.133 local terms energy: -248.351228 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -862.246469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.246469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.172399 (E_RNA) where: Base-Base interactions energy: -615.411 where: short stacking energy: -264.465 Base-Backbone interact. energy: -0.293 local terms energy: -253.469007 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -836.762879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.762879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.220603 (E_RNA) where: Base-Base interactions energy: -607.720 where: short stacking energy: -249.230 Base-Backbone interact. energy: 0.232 local terms energy: -238.732370 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -69.321 Dist. restrs. and SS energy: 9.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -782.921683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.921683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.517394 (E_RNA) where: Base-Base interactions energy: -552.341 where: short stacking energy: -216.343 Base-Backbone interact. energy: -0.793 local terms energy: -237.383413 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -57.540 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -763.729857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.729857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.652283 (E_RNA) where: Base-Base interactions energy: -539.193 where: short stacking energy: -220.039 Base-Backbone interact. energy: -0.261 local terms energy: -225.198578 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -784.942572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.942572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.068816 (E_RNA) where: Base-Base interactions energy: -552.593 where: short stacking energy: -217.292 Base-Backbone interact. energy: 0.353 local terms energy: -238.828946 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -736.126970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.126970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.058036 (E_RNA) where: Base-Base interactions energy: -525.306 where: short stacking energy: -188.225 Base-Backbone interact. energy: -2.362 local terms energy: -215.390120 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -700.939063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.939063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.808316 (E_RNA) where: Base-Base interactions energy: -527.034 where: short stacking energy: -222.077 Base-Backbone interact. energy: 0.639 local terms energy: -181.413761 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -641.729926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.729926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.270787 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -181.185 Base-Backbone interact. energy: -0.119 local terms energy: -193.194772 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -597.491874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.491874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.165975 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -165.454 Base-Backbone interact. energy: -1.034 local terms energy: -178.121945 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. 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: -851.310103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.310103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.447963 (E_RNA) where: Base-Base interactions energy: -600.692 where: short stacking energy: -244.179 Base-Backbone interact. energy: -0.708 local terms energy: -253.047882 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -853.991918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.991918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.541605 (E_RNA) where: Base-Base interactions energy: -611.726 where: short stacking energy: -252.709 Base-Backbone interact. energy: -0.697 local terms energy: -247.119260 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -856.367332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.367332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.298332 (E_RNA) where: Base-Base interactions energy: -607.822 where: short stacking energy: -250.474 Base-Backbone interact. energy: -0.523 local terms energy: -255.952586 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -74.217 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -799.667135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.667135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.106195 (E_RNA) where: Base-Base interactions energy: -554.393 where: short stacking energy: -209.678 Base-Backbone interact. energy: 0.206 local terms energy: -245.919046 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -62.715 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -774.584356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.584356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.252398 (E_RNA) where: Base-Base interactions energy: -554.846 where: short stacking energy: -221.755 Base-Backbone interact. energy: -0.577 local terms energy: -222.830117 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -770.588983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.588983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.321570 (E_RNA) where: Base-Base interactions energy: -569.158 where: short stacking energy: -234.531 Base-Backbone interact. energy: -1.736 local terms energy: -206.427478 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -733.288634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.288634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.093047 (E_RNA) where: Base-Base interactions energy: -522.251 where: short stacking energy: -212.757 Base-Backbone interact. energy: -1.013 local terms energy: -215.828920 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -696.501121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.501121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.851896 (E_RNA) where: Base-Base interactions energy: -507.179 where: short stacking energy: -200.559 Base-Backbone interact. energy: 0.062 local terms energy: -195.734653 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -56.014 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -648.446750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.446750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.138528 (E_RNA) where: Base-Base interactions energy: -472.897 where: short stacking energy: -179.388 Base-Backbone interact. energy: 0.057 local terms energy: -189.298610 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 13.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -627.216667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.216667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.621634 (E_RNA) where: Base-Base interactions energy: -469.626 where: short stacking energy: -182.730 Base-Backbone interact. energy: 4.168 local terms energy: -173.162950 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 11.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -855.008673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.008673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.093457 (E_RNA) where: Base-Base interactions energy: -613.129 where: short stacking energy: -239.121 Base-Backbone interact. energy: -1.216 local terms energy: -243.748233 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -860.420115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.420115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.532102 (E_RNA) where: Base-Base interactions energy: -623.372 where: short stacking energy: -255.315 Base-Backbone interact. energy: -0.455 local terms energy: -243.704860 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -823.909221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.909221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.742582 (E_RNA) where: Base-Base interactions energy: -596.624 where: short stacking energy: -250.723 Base-Backbone interact. energy: -0.285 local terms energy: -236.832897 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -807.567331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.567331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.963413 (E_RNA) where: Base-Base interactions energy: -580.889 where: short stacking energy: -225.689 Base-Backbone interact. energy: -0.663 local terms energy: -226.410974 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -763.439774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.439774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.403485 (E_RNA) where: Base-Base interactions energy: -549.886 where: short stacking energy: -215.517 Base-Backbone interact. energy: 0.894 local terms energy: -215.411154 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -742.850837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.850837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.628160 (E_RNA) where: Base-Base interactions energy: -525.186 where: short stacking energy: -218.882 Base-Backbone interact. energy: 5.397 local terms energy: -226.838942 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -745.349924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.349924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.829750 (E_RNA) where: Base-Base interactions energy: -537.248 where: short stacking energy: -210.648 Base-Backbone interact. energy: 0.449 local terms energy: -216.031183 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -666.275588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.275588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.569795 (E_RNA) where: Base-Base interactions energy: -470.716 where: short stacking energy: -181.458 Base-Backbone interact. energy: -0.942 local terms energy: -198.912275 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -659.810200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.810200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.319855 (E_RNA) where: Base-Base interactions energy: -478.208 where: short stacking energy: -171.929 Base-Backbone interact. energy: 0.829 local terms energy: -186.940476 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -619.137517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.137517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.082201 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -179.838 Base-Backbone interact. energy: -0.395 local terms energy: -184.834355 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 10.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -858.919018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.919018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.633084 (E_RNA) where: Base-Base interactions energy: -618.061 where: short stacking energy: -232.557 Base-Backbone interact. energy: -0.521 local terms energy: -244.051532 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -860.036220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.036220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.503248 (E_RNA) where: Base-Base interactions energy: -623.495 where: short stacking energy: -262.581 Base-Backbone interact. energy: -0.276 local terms energy: -247.732102 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: 11.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -841.554829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.554829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.845382 (E_RNA) where: Base-Base interactions energy: -608.722 where: short stacking energy: -259.825 Base-Backbone interact. energy: -0.196 local terms energy: -244.927049 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -69.952 Dist. restrs. and SS energy: 12.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -812.759870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.759870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.227419 (E_RNA) where: Base-Base interactions energy: -580.043 where: short stacking energy: -222.286 Base-Backbone interact. energy: -0.539 local terms energy: -232.644856 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -757.861639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.861639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.512317 (E_RNA) where: Base-Base interactions energy: -540.545 where: short stacking energy: -216.666 Base-Backbone interact. energy: -1.409 local terms energy: -217.557893 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -755.426235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.426235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.137208 (E_RNA) where: Base-Base interactions energy: -537.512 where: short stacking energy: -214.236 Base-Backbone interact. energy: -2.348 local terms energy: -218.277532 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -759.790061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.790061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.872320 (E_RNA) where: Base-Base interactions energy: -537.840 where: short stacking energy: -221.423 Base-Backbone interact. energy: 0.261 local terms energy: -229.293423 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -69.897 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -671.142585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.142585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.048872 (E_RNA) where: Base-Base interactions energy: -473.622 where: short stacking energy: -183.622 Base-Backbone interact. energy: -1.005 local terms energy: -202.421928 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -654.898318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.898318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.506563 (E_RNA) where: Base-Base interactions energy: -481.390 where: short stacking energy: -180.855 Base-Backbone interact. energy: -2.467 local terms energy: -179.649158 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -621.098262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.098262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.033207 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -179.120 Base-Backbone interact. energy: -1.117 local terms energy: -186.381147 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -870.661415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.661415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.988069 (E_RNA) where: Base-Base interactions energy: -626.093 where: short stacking energy: -241.330 Base-Backbone interact. energy: -1.069 local terms energy: -246.825863 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -844.831937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.831937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.914296 (E_RNA) where: Base-Base interactions energy: -609.701 where: short stacking energy: -236.751 Base-Backbone interact. energy: -0.744 local terms energy: -240.469308 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -846.083253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.083253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.327143 (E_RNA) where: Base-Base interactions energy: -610.659 where: short stacking energy: -252.985 Base-Backbone interact. energy: -0.784 local terms energy: -244.883676 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -69.838 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -797.450989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.450989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.986614 (E_RNA) where: Base-Base interactions energy: -562.061 where: short stacking energy: -207.942 Base-Backbone interact. energy: -1.110 local terms energy: -234.815328 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -741.844358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.844358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.401394 (E_RNA) where: Base-Base interactions energy: -528.894 where: short stacking energy: -198.086 Base-Backbone interact. energy: 0.314 local terms energy: -220.821643 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -764.636252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.636252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.939024 (E_RNA) where: Base-Base interactions energy: -530.102 where: short stacking energy: -223.272 Base-Backbone interact. energy: 0.551 local terms energy: -243.387967 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -729.891723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.891723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.388217 (E_RNA) where: Base-Base interactions energy: -516.778 where: short stacking energy: -199.061 Base-Backbone interact. energy: -0.491 local terms energy: -221.119281 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -685.966096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.966096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.557727 (E_RNA) where: Base-Base interactions energy: -494.107 where: short stacking energy: -195.648 Base-Backbone interact. energy: -1.334 local terms energy: -200.116208 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -652.398292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.398292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.952474 (E_RNA) where: Base-Base interactions energy: -482.922 where: short stacking energy: -183.666 Base-Backbone interact. energy: -0.511 local terms energy: -174.519305 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -613.140670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.140670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.479892 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -165.814 Base-Backbone interact. energy: 0.509 local terms energy: -180.672237 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -870.832781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.832781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.606941 (E_RNA) where: Base-Base interactions energy: -615.323 where: short stacking energy: -246.209 Base-Backbone interact. energy: -2.192 local terms energy: -259.091559 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -69.035 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -842.491538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.491538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.601900 (E_RNA) where: Base-Base interactions energy: -600.945 where: short stacking energy: -224.794 Base-Backbone interact. energy: -0.743 local terms energy: -243.913789 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -64.370 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -845.067918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.067918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.631481 (E_RNA) where: Base-Base interactions energy: -605.640 where: short stacking energy: -244.351 Base-Backbone interact. energy: -0.335 local terms energy: -245.656186 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -800.081876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.081876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.579366 (E_RNA) where: Base-Base interactions energy: -579.640 where: short stacking energy: -224.229 Base-Backbone interact. energy: -2.161 local terms energy: -218.778835 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -55.697 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -758.629834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.629834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.842760 (E_RNA) where: Base-Base interactions energy: -545.235 where: short stacking energy: -213.627 Base-Backbone interact. energy: -0.940 local terms energy: -221.668399 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -732.546963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.546963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.776146 (E_RNA) where: Base-Base interactions energy: -511.240 where: short stacking energy: -203.055 Base-Backbone interact. energy: -0.186 local terms energy: -225.349675 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -736.406261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.406261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.125000 (E_RNA) where: Base-Base interactions energy: -525.512 where: short stacking energy: -205.390 Base-Backbone interact. energy: -0.457 local terms energy: -211.155599 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -695.310992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.310992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.801115 (E_RNA) where: Base-Base interactions energy: -497.736 where: short stacking energy: -199.390 Base-Backbone interact. energy: -0.815 local terms energy: -211.249401 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 14.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -625.268580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.268580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.923313 (E_RNA) where: Base-Base interactions energy: -450.507 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.802 local terms energy: -181.614016 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -653.749944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.749944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.581684 (E_RNA) where: Base-Base interactions energy: -470.919 where: short stacking energy: -171.586 Base-Backbone interact. energy: 0.689 local terms energy: -185.351640 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -843.785997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.785997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.656936 (E_RNA) where: Base-Base interactions energy: -608.225 where: short stacking energy: -243.729 Base-Backbone interact. energy: 0.440 local terms energy: -245.871668 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -868.123840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.123840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.173510 (E_RNA) where: Base-Base interactions energy: -604.999 where: short stacking energy: -261.708 Base-Backbone interact. energy: -1.006 local terms energy: -268.168343 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -813.696125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.696125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.285176 (E_RNA) where: Base-Base interactions energy: -587.253 where: short stacking energy: -221.840 Base-Backbone interact. energy: -1.086 local terms energy: -228.945794 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -58.299 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -797.465776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.465776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.029812 (E_RNA) where: Base-Base interactions energy: -575.505 where: short stacking energy: -224.876 Base-Backbone interact. energy: 0.664 local terms energy: -223.189596 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -791.925541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.925541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.590340 (E_RNA) where: Base-Base interactions energy: -557.493 where: short stacking energy: -224.617 Base-Backbone interact. energy: 2.924 local terms energy: -246.021746 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -67.138 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -740.310986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.310986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.218941 (E_RNA) where: Base-Base interactions energy: -518.486 where: short stacking energy: -201.787 Base-Backbone interact. energy: -1.219 local terms energy: -223.513784 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -711.248995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.248995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.971725 (E_RNA) where: Base-Base interactions energy: -518.408 where: short stacking energy: -182.907 Base-Backbone interact. energy: -0.228 local terms energy: -194.335760 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -671.712925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.712925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.230226 (E_RNA) where: Base-Base interactions energy: -477.507 where: short stacking energy: -194.060 Base-Backbone interact. energy: -0.789 local terms energy: -197.933984 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -637.063794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.063794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.560270 (E_RNA) where: Base-Base interactions energy: -471.456 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.641 local terms energy: -171.462469 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -648.736334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.736334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.484569 (E_RNA) where: Base-Base interactions energy: -460.659 where: short stacking energy: -174.583 Base-Backbone interact. energy: 2.495 local terms energy: -196.320734 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -878.255170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.255170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.361381 (E_RNA) where: Base-Base interactions energy: -624.979 where: short stacking energy: -265.180 Base-Backbone interact. energy: -0.565 local terms energy: -264.816901 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -78.511 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -834.874876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.874876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.828199 (E_RNA) where: Base-Base interactions energy: -587.777 where: short stacking energy: -241.954 Base-Backbone interact. energy: -1.261 local terms energy: -255.791040 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 9.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -816.474371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.474371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.692240 (E_RNA) where: Base-Base interactions energy: -591.770 where: short stacking energy: -238.373 Base-Backbone interact. energy: 0.536 local terms energy: -228.458777 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -795.517113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.517113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.842345 (E_RNA) where: Base-Base interactions energy: -558.096 where: short stacking energy: -214.665 Base-Backbone interact. energy: -0.864 local terms energy: -237.882211 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -783.740113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.740113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.693439 (E_RNA) where: Base-Base interactions energy: -569.749 where: short stacking energy: -232.798 Base-Backbone interact. energy: 0.301 local terms energy: -225.246367 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -68.042 Dist. restrs. and SS energy: 10.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -750.337216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.337216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.646782 (E_RNA) where: Base-Base interactions energy: -522.391 where: short stacking energy: -202.068 Base-Backbone interact. energy: -0.659 local terms energy: -230.597067 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -711.487612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.487612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.405362 (E_RNA) where: Base-Base interactions energy: -512.780 where: short stacking energy: -195.035 Base-Backbone interact. energy: 0.666 local terms energy: -200.291184 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -669.170428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.170428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.821448 (E_RNA) where: Base-Base interactions energy: -471.765 where: short stacking energy: -184.480 Base-Backbone interact. energy: -1.643 local terms energy: -199.413098 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -635.845808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.845808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.922710 (E_RNA) where: Base-Base interactions energy: -454.849 where: short stacking energy: -166.700 Base-Backbone interact. energy: 8.236 local terms energy: -191.310479 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -623.822329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.822329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.142461 (E_RNA) where: Base-Base interactions energy: -451.274 where: short stacking energy: -182.012 Base-Backbone interact. energy: -1.022 local terms energy: -182.846033 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 11.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -866.688607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.688607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.937899 (E_RNA) where: Base-Base interactions energy: -626.715 where: short stacking energy: -264.805 Base-Backbone interact. energy: 0.450 local terms energy: -251.672248 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -69.983 Dist. restrs. and SS energy: 11.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -822.584602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.584602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.858742 (E_RNA) where: Base-Base interactions energy: -582.459 where: short stacking energy: -220.406 Base-Backbone interact. energy: -1.356 local terms energy: -242.043256 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -64.825 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -831.288248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.288248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.785978 (E_RNA) where: Base-Base interactions energy: -602.871 where: short stacking energy: -255.678 Base-Backbone interact. energy: -1.471 local terms energy: -234.443613 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -790.543599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.543599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.813420 (E_RNA) where: Base-Base interactions energy: -574.282 where: short stacking energy: -229.426 Base-Backbone interact. energy: -1.267 local terms energy: -225.265160 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -58.594 Dist. restrs. and SS energy: 10.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -780.680968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.680968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.255609 (E_RNA) where: Base-Base interactions energy: -567.335 where: short stacking energy: -209.590 Base-Backbone interact. energy: -1.784 local terms energy: -215.136426 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -736.044050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.044050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.780886 (E_RNA) where: Base-Base interactions energy: -532.264 where: short stacking energy: -208.768 Base-Backbone interact. energy: -0.192 local terms energy: -205.325083 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -720.048878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.048878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.017970 (E_RNA) where: Base-Base interactions energy: -528.935 where: short stacking energy: -218.500 Base-Backbone interact. energy: 1.253 local terms energy: -198.336019 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -700.566302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.566302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.533117 (E_RNA) where: Base-Base interactions energy: -493.094 where: short stacking energy: -184.038 Base-Backbone interact. energy: 0.504 local terms energy: -209.943477 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -650.427108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.427108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.313011 (E_RNA) where: Base-Base interactions energy: -475.463 where: short stacking energy: -180.261 Base-Backbone interact. energy: 0.099 local terms energy: -181.948679 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -662.602170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.602170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.488880 (E_RNA) where: Base-Base interactions energy: -478.624 where: short stacking energy: -192.268 Base-Backbone interact. energy: -0.180 local terms energy: -194.684727 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 10.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -875.806748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.806748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.767445 (E_RNA) where: Base-Base interactions energy: -624.193 where: short stacking energy: -258.175 Base-Backbone interact. energy: -0.487 local terms energy: -266.087713 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -76.430 Dist. restrs. and SS energy: 14.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -820.776639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.776639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.927003 (E_RNA) where: Base-Base interactions energy: -589.156 where: short stacking energy: -231.485 Base-Backbone interact. energy: -0.999 local terms energy: -234.771299 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -828.313300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.313300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.050034 (E_RNA) where: Base-Base interactions energy: -586.457 where: short stacking energy: -240.268 Base-Backbone interact. energy: -0.455 local terms energy: -250.138605 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 8.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -831.298272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.298272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.708423 (E_RNA) where: Base-Base interactions energy: -598.954 where: short stacking energy: -253.618 Base-Backbone interact. energy: -0.392 local terms energy: -241.362544 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -71.351 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -774.672687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.672687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.991673 (E_RNA) where: Base-Base interactions energy: -564.520 where: short stacking energy: -215.693 Base-Backbone interact. energy: -2.078 local terms energy: -209.393901 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -734.694566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.694566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.704538 (E_RNA) where: Base-Base interactions energy: -522.024 where: short stacking energy: -201.951 Base-Backbone interact. energy: -0.502 local terms energy: -214.178805 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -739.351883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.351883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.053859 (E_RNA) where: Base-Base interactions energy: -520.096 where: short stacking energy: -199.583 Base-Backbone interact. energy: -0.733 local terms energy: -219.225184 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -704.457866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.457866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.497783 (E_RNA) where: Base-Base interactions energy: -504.731 where: short stacking energy: -204.761 Base-Backbone interact. energy: -0.354 local terms energy: -201.413051 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -651.164449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.164449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.663590 (E_RNA) where: Base-Base interactions energy: -457.993 where: short stacking energy: -186.297 Base-Backbone interact. energy: 1.324 local terms energy: -198.994772 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -613.050715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.050715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.462071 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -164.262 Base-Backbone interact. energy: -1.523 local terms energy: -197.383319 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -867.835562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.835562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.410706 (E_RNA) where: Base-Base interactions energy: -617.509 where: short stacking energy: -245.989 Base-Backbone interact. energy: 1.564 local terms energy: -258.465969 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -70.997 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -843.856178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.856178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.786578 (E_RNA) where: Base-Base interactions energy: -592.322 where: short stacking energy: -231.148 Base-Backbone interact. energy: -1.108 local terms energy: -257.356455 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -62.850 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -825.760094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.760094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.706033 (E_RNA) where: Base-Base interactions energy: -592.326 where: short stacking energy: -229.951 Base-Backbone interact. energy: 1.269 local terms energy: -237.648990 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -59.025 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -835.613624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.613624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.015887 (E_RNA) where: Base-Base interactions energy: -597.863 where: short stacking energy: -256.375 Base-Backbone interact. energy: -0.367 local terms energy: -246.785943 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -71.216 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -752.720232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.720232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.484447 (E_RNA) where: Base-Base interactions energy: -541.485 where: short stacking energy: -194.115 Base-Backbone interact. energy: -2.106 local terms energy: -210.893485 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -759.140197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.140197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.813675 (E_RNA) where: Base-Base interactions energy: -545.966 where: short stacking energy: -215.619 Base-Backbone interact. energy: -1.553 local terms energy: -212.294947 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -731.734353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.734353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.489986 (E_RNA) where: Base-Base interactions energy: -531.346 where: short stacking energy: -209.995 Base-Backbone interact. energy: -1.176 local terms energy: -205.967420 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -672.450114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.450114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.461216 (E_RNA) where: Base-Base interactions energy: -483.226 where: short stacking energy: -185.504 Base-Backbone interact. energy: 0.001 local terms energy: -192.235873 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -701.038568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.038568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.837212 (E_RNA) where: Base-Base interactions energy: -505.207 where: short stacking energy: -203.065 Base-Backbone interact. energy: -1.018 local terms energy: -196.612752 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -634.710298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.710298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.329834 (E_RNA) where: Base-Base interactions energy: -451.602 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.323 local terms energy: -193.404205 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 10.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -875.326845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.326845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.366326 (E_RNA) where: Base-Base interactions energy: -634.312 where: short stacking energy: -262.826 Base-Backbone interact. energy: -1.175 local terms energy: -249.879527 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -71.471 Dist. restrs. and SS energy: 10.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -853.355968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.355968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.716247 (E_RNA) where: Base-Base interactions energy: -598.812 where: short stacking energy: -247.169 Base-Backbone interact. energy: -0.215 local terms energy: -262.689600 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -837.420213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.420213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.047749 (E_RNA) where: Base-Base interactions energy: -597.024 where: short stacking energy: -249.460 Base-Backbone interact. energy: -1.129 local terms energy: -246.894741 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -802.835688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.835688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.771160 (E_RNA) where: Base-Base interactions energy: -577.786 where: short stacking energy: -226.611 Base-Backbone interact. energy: -1.029 local terms energy: -227.956888 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -57.880 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -763.039018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.039018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.928799 (E_RNA) where: Base-Base interactions energy: -542.590 where: short stacking energy: -209.439 Base-Backbone interact. energy: -1.367 local terms energy: -222.972007 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -748.410573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.410573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.058718 (E_RNA) where: Base-Base interactions energy: -529.072 where: short stacking energy: -202.029 Base-Backbone interact. energy: -0.827 local terms energy: -219.159138 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -747.066985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.066985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.590722 (E_RNA) where: Base-Base interactions energy: -545.458 where: short stacking energy: -210.941 Base-Backbone interact. energy: -0.928 local terms energy: -207.204433 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -657.449616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.449616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.978906 (E_RNA) where: Base-Base interactions energy: -479.590 where: short stacking energy: -182.767 Base-Backbone interact. energy: 0.154 local terms energy: -186.543028 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -694.229889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.229889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.638106 (E_RNA) where: Base-Base interactions energy: -499.798 where: short stacking energy: -204.924 Base-Backbone interact. energy: -0.471 local terms energy: -195.369211 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -622.423974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.423974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.511918 (E_RNA) where: Base-Base interactions energy: -447.488 where: short stacking energy: -175.681 Base-Backbone interact. energy: 1.233 local terms energy: -185.256229 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -876.506274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.506274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.402822 (E_RNA) where: Base-Base interactions energy: -615.767 where: short stacking energy: -248.990 Base-Backbone interact. energy: -1.455 local terms energy: -270.180696 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -72.188 Dist. restrs. and SS energy: 10.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -864.622517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.622517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.582880 (E_RNA) where: Base-Base interactions energy: -611.895 where: short stacking energy: -237.159 Base-Backbone interact. energy: -0.622 local terms energy: -258.065794 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -68.045 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -827.556077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.556077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.233118 (E_RNA) where: Base-Base interactions energy: -585.419 where: short stacking energy: -241.368 Base-Backbone interact. energy: 0.033 local terms energy: -251.847450 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -72.417 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -795.719348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.719348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.226836 (E_RNA) where: Base-Base interactions energy: -566.513 where: short stacking energy: -216.262 Base-Backbone interact. energy: 0.733 local terms energy: -232.446902 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -773.373750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.373750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.534404 (E_RNA) where: Base-Base interactions energy: -540.557 where: short stacking energy: -203.400 Base-Backbone interact. energy: -0.649 local terms energy: -233.328396 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -737.888373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.888373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.609418 (E_RNA) where: Base-Base interactions energy: -537.811 where: short stacking energy: -211.126 Base-Backbone interact. energy: -0.440 local terms energy: -207.357859 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -742.364893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.364893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.321362 (E_RNA) where: Base-Base interactions energy: -530.058 where: short stacking energy: -193.726 Base-Backbone interact. energy: -1.306 local terms energy: -212.956983 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -702.882533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.882533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.677489 (E_RNA) where: Base-Base interactions energy: -510.326 where: short stacking energy: -187.248 Base-Backbone interact. energy: 0.342 local terms energy: -194.693273 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -706.699663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.699663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.199283 (E_RNA) where: Base-Base interactions energy: -519.773 where: short stacking energy: -197.267 Base-Backbone interact. energy: 0.218 local terms energy: -195.644628 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -632.519802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.519802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.629737 (E_RNA) where: Base-Base interactions energy: -465.134 where: short stacking energy: -181.101 Base-Backbone interact. energy: -0.831 local terms energy: -172.664959 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -878.154473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.154473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.576720 (E_RNA) where: Base-Base interactions energy: -628.210 where: short stacking energy: -263.856 Base-Backbone interact. energy: -1.259 local terms energy: -261.108238 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -78.005 Dist. restrs. and SS energy: 12.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -852.432959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.432959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.832467 (E_RNA) where: Base-Base interactions energy: -616.938 where: short stacking energy: -250.262 Base-Backbone interact. energy: -0.481 local terms energy: -244.412667 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: 9.400 (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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -825.061148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.061148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.925976 (E_RNA) where: Base-Base interactions energy: -588.910 where: short stacking energy: -245.312 Base-Backbone interact. energy: 0.741 local terms energy: -238.756697 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -67.678 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -805.955871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.955871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.762724 (E_RNA) where: Base-Base interactions energy: -567.029 where: short stacking energy: -199.786 Base-Backbone interact. energy: -1.073 local terms energy: -246.659889 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 8.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -757.275101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.275101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.620135 (E_RNA) where: Base-Base interactions energy: -542.257 where: short stacking energy: -217.219 Base-Backbone interact. energy: 0.435 local terms energy: -215.798645 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -744.046289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.046289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.291101 (E_RNA) where: Base-Base interactions energy: -540.672 where: short stacking energy: -207.340 Base-Backbone interact. energy: -0.153 local terms energy: -208.465318 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -749.287239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.287239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.757774 (E_RNA) where: Base-Base interactions energy: -539.854 where: short stacking energy: -202.692 Base-Backbone interact. energy: -0.569 local terms energy: -209.334759 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -720.481724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.481724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.868379 (E_RNA) where: Base-Base interactions energy: -514.666 where: short stacking energy: -201.242 Base-Backbone interact. energy: -0.544 local terms energy: -206.658575 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -623.836444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.836444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.177368 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -159.134 Base-Backbone interact. energy: -2.348 local terms energy: -203.385884 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 18.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -644.633124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.633124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.095067 (E_RNA) where: Base-Base interactions energy: -470.047 where: short stacking energy: -179.565 Base-Backbone interact. energy: 2.248 local terms energy: -186.295999 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 9.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -872.933901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.933901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.263567 (E_RNA) where: Base-Base interactions energy: -625.439 where: short stacking energy: -254.966 Base-Backbone interact. energy: -0.509 local terms energy: -259.314809 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 12.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -861.321666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.321666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.330674 (E_RNA) where: Base-Base interactions energy: -621.276 where: short stacking energy: -259.304 Base-Backbone interact. energy: -1.575 local terms energy: -248.479326 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: 10.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -808.152435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.152435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.694519 (E_RNA) where: Base-Base interactions energy: -574.531 where: short stacking energy: -223.962 Base-Backbone interact. energy: -0.470 local terms energy: -234.693757 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -806.612276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.612276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.027596 (E_RNA) where: Base-Base interactions energy: -584.539 where: short stacking energy: -236.906 Base-Backbone interact. energy: -0.995 local terms energy: -233.493633 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: 12.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -779.215256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.215256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.924476 (E_RNA) where: Base-Base interactions energy: -552.905 where: short stacking energy: -205.943 Base-Backbone interact. energy: 0.352 local terms energy: -227.371976 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -748.245712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.245712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.839251 (E_RNA) where: Base-Base interactions energy: -527.872 where: short stacking energy: -217.454 Base-Backbone interact. energy: 1.378 local terms energy: -228.345411 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -57.051 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -719.173365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.173365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.943446 (E_RNA) where: Base-Base interactions energy: -520.789 where: short stacking energy: -199.310 Base-Backbone interact. energy: -1.897 local terms energy: -199.257982 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -55.108 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -725.695459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.695459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.322805 (E_RNA) where: Base-Base interactions energy: -514.939 where: short stacking energy: -204.056 Base-Backbone interact. energy: 0.047 local terms energy: -214.431196 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -640.784789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.784789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.520263 (E_RNA) where: Base-Base interactions energy: -455.693 where: short stacking energy: -163.864 Base-Backbone interact. energy: -2.378 local terms energy: -190.449469 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -646.570932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.570932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.540625 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -181.025 Base-Backbone interact. energy: -1.320 local terms energy: -210.348986 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -873.060488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.060488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.461448 (E_RNA) where: Base-Base interactions energy: -614.420 where: short stacking energy: -261.505 Base-Backbone interact. energy: -1.055 local terms energy: -266.986135 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -73.893 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -864.794989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.794989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.470389 (E_RNA) where: Base-Base interactions energy: -622.485 where: short stacking energy: -263.800 Base-Backbone interact. energy: -1.422 local terms energy: -252.563276 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -77.061 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -813.188110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.188110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.668967 (E_RNA) where: Base-Base interactions energy: -586.836 where: short stacking energy: -246.011 Base-Backbone interact. energy: -0.862 local terms energy: -232.971274 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -71.212 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -790.969623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.969623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.089330 (E_RNA) where: Base-Base interactions energy: -559.766 where: short stacking energy: -208.603 Base-Backbone interact. energy: -0.166 local terms energy: -236.157281 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -789.484826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.484826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.967208 (E_RNA) where: Base-Base interactions energy: -574.134 where: short stacking energy: -224.826 Base-Backbone interact. energy: 2.678 local terms energy: -218.511054 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -750.611822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.611822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.926112 (E_RNA) where: Base-Base interactions energy: -526.607 where: short stacking energy: -205.389 Base-Backbone interact. energy: -1.528 local terms energy: -225.791093 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -728.505384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.505384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.929659 (E_RNA) where: Base-Base interactions energy: -520.117 where: short stacking energy: -208.431 Base-Backbone interact. energy: -0.397 local terms energy: -209.415962 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -658.802682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.802682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.305112 (E_RNA) where: Base-Base interactions energy: -450.692 where: short stacking energy: -166.734 Base-Backbone interact. energy: -2.332 local terms energy: -213.280796 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -651.181399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.181399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.277334 (E_RNA) where: Base-Base interactions energy: -478.502 where: short stacking energy: -177.829 Base-Backbone interact. energy: -2.535 local terms energy: -176.240355 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -634.124375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.124375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.507328 (E_RNA) where: Base-Base interactions energy: -449.550 where: short stacking energy: -177.540 Base-Backbone interact. energy: -1.308 local terms energy: -196.649602 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 13.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -865.655284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.655284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.904324 (E_RNA) where: Base-Base interactions energy: -616.507 where: short stacking energy: -266.103 Base-Backbone interact. energy: -0.719 local terms energy: -259.678481 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -76.929 Dist. restrs. and SS energy: 11.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -848.003132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.003132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.072112 (E_RNA) where: Base-Base interactions energy: -612.413 where: short stacking energy: -251.442 Base-Backbone interact. energy: -1.004 local terms energy: -248.655237 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 14.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -823.520292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.520292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.093687 (E_RNA) where: Base-Base interactions energy: -576.734 where: short stacking energy: -244.210 Base-Backbone interact. energy: -0.151 local terms energy: -256.208637 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -800.093482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.093482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.637235 (E_RNA) where: Base-Base interactions energy: -571.472 where: short stacking energy: -218.918 Base-Backbone interact. energy: -0.852 local terms energy: -229.313533 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -785.418140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.418140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.186923 (E_RNA) where: Base-Base interactions energy: -571.711 where: short stacking energy: -223.601 Base-Backbone interact. energy: -0.048 local terms energy: -218.427835 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -732.629824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.629824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.498406 (E_RNA) where: Base-Base interactions energy: -531.540 where: short stacking energy: -196.625 Base-Backbone interact. energy: 2.505 local terms energy: -209.463643 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -739.106284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.106284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.899314 (E_RNA) where: Base-Base interactions energy: -528.643 where: short stacking energy: -208.989 Base-Backbone interact. energy: -1.366 local terms energy: -212.889747 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -668.534002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.534002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.461158 (E_RNA) where: Base-Base interactions energy: -477.317 where: short stacking energy: -196.124 Base-Backbone interact. energy: -0.557 local terms energy: -199.587050 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -642.186285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.186285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.376743 (E_RNA) where: Base-Base interactions energy: -481.869 where: short stacking energy: -181.356 Base-Backbone interact. energy: -1.807 local terms energy: -164.701227 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -647.557273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.557273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.990308 (E_RNA) where: Base-Base interactions energy: -463.703 where: short stacking energy: -182.452 Base-Backbone interact. energy: -4.517 local terms energy: -188.771100 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -870.187259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.187259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.208119 (E_RNA) where: Base-Base interactions energy: -612.022 where: short stacking energy: -258.546 Base-Backbone interact. energy: -1.038 local terms energy: -263.148043 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -79.137 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -853.229800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.229800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.442147 (E_RNA) where: Base-Base interactions energy: -623.225 where: short stacking energy: -269.774 Base-Backbone interact. energy: -1.279 local terms energy: -246.937994 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -76.803 Dist. restrs. and SS energy: 18.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -820.604450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.604450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.157910 (E_RNA) where: Base-Base interactions energy: -579.356 where: short stacking energy: -240.195 Base-Backbone interact. energy: -1.102 local terms energy: -250.699995 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -70.311 Dist. restrs. and SS energy: 10.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -803.656052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.656052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.081722 (E_RNA) where: Base-Base interactions energy: -573.051 where: short stacking energy: -229.698 Base-Backbone interact. energy: -1.629 local terms energy: -231.401339 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -69.855 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -761.387453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.387453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.098058 (E_RNA) where: Base-Base interactions energy: -546.397 where: short stacking energy: -212.412 Base-Backbone interact. energy: -1.120 local terms energy: -214.581392 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -721.314760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.314760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.357860 (E_RNA) where: Base-Base interactions energy: -507.604 where: short stacking energy: -189.218 Base-Backbone interact. energy: 2.444 local terms energy: -219.197425 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. 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: -756.546250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.546250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.378478 (E_RNA) where: Base-Base interactions energy: -545.413 where: short stacking energy: -224.342 Base-Backbone interact. energy: -0.751 local terms energy: -211.214087 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -693.305451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.305451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.307457 (E_RNA) where: Base-Base interactions energy: -496.265 where: short stacking energy: -193.996 Base-Backbone interact. energy: -1.544 local terms energy: -197.498371 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -663.851375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.851375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.691621 (E_RNA) where: Base-Base interactions energy: -492.022 where: short stacking energy: -193.410 Base-Backbone interact. energy: 0.616 local terms energy: -185.285592 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 12.840 (S_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: 248 Temperature: 1.350000 Total energy: -645.910905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.910905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.413315 (E_RNA) where: Base-Base interactions energy: -471.791 where: short stacking energy: -178.211 Base-Backbone interact. energy: -0.960 local terms energy: -177.661867 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -883.550774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.550774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.235540 (E_RNA) where: Base-Base interactions energy: -631.439 where: short stacking energy: -262.194 Base-Backbone interact. energy: -0.354 local terms energy: -262.442575 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -79.619 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -851.750781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.750781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.125527 (E_RNA) where: Base-Base interactions energy: -614.640 where: short stacking energy: -268.257 Base-Backbone interact. energy: -1.088 local terms energy: -250.397924 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -74.969 Dist. restrs. and SS energy: 14.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -824.817437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.817437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.957978 (E_RNA) where: Base-Base interactions energy: -582.421 where: short stacking energy: -235.877 Base-Backbone interact. energy: 0.967 local terms energy: -254.504405 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: 11.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -799.799577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.799577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.084953 (E_RNA) where: Base-Base interactions energy: -561.230 where: short stacking energy: -226.043 Base-Backbone interact. energy: 0.133 local terms energy: -240.987395 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -68.999 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -783.462430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.462430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.959934 (E_RNA) where: Base-Base interactions energy: -557.970 where: short stacking energy: -214.454 Base-Backbone interact. energy: -1.080 local terms energy: -224.909553 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -739.443016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.443016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.546289 (E_RNA) where: Base-Base interactions energy: -538.371 where: short stacking energy: -206.411 Base-Backbone interact. energy: -1.245 local terms energy: -200.930498 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -753.064506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.064506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.340373 (E_RNA) where: Base-Base interactions energy: -543.957 where: short stacking energy: -223.246 Base-Backbone interact. energy: -2.163 local terms energy: -208.219963 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -62.314 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -674.308598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.308598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.403289 (E_RNA) where: Base-Base interactions energy: -486.717 where: short stacking energy: -194.711 Base-Backbone interact. energy: -1.008 local terms energy: -193.679108 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -655.033476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.033476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.115430 (E_RNA) where: Base-Base interactions energy: -478.555 where: short stacking energy: -190.043 Base-Backbone interact. energy: -2.899 local terms energy: -182.661789 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -660.789093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.789093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.508400 (E_RNA) where: Base-Base interactions energy: -484.952 where: short stacking energy: -183.388 Base-Backbone interact. energy: -1.366 local terms energy: -180.190314 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -879.539264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.539264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.132971 (E_RNA) where: Base-Base interactions energy: -631.421 where: short stacking energy: -259.245 Base-Backbone interact. energy: -0.360 local terms energy: -255.351521 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -847.817376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.817376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.993843 (E_RNA) where: Base-Base interactions energy: -600.948 where: short stacking energy: -241.346 Base-Backbone interact. energy: 1.300 local terms energy: -254.345530 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -75.879 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -822.909692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.909692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.099937 (E_RNA) where: Base-Base interactions energy: -590.132 where: short stacking energy: -237.001 Base-Backbone interact. energy: -1.096 local terms energy: -243.871791 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -72.125 Dist. restrs. and SS energy: 12.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -821.511692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.511692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.235550 (E_RNA) where: Base-Base interactions energy: -590.985 where: short stacking energy: -237.384 Base-Backbone interact. energy: 2.236 local terms energy: -234.486343 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -63.195 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -748.970727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.970727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.295057 (E_RNA) where: Base-Base interactions energy: -533.908 where: short stacking energy: -210.562 Base-Backbone interact. energy: -0.843 local terms energy: -215.544199 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -756.159630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.159630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.647616 (E_RNA) where: Base-Base interactions energy: -542.824 where: short stacking energy: -191.585 Base-Backbone interact. energy: 4.178 local terms energy: -218.001902 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -731.968937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.968937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.528053 (E_RNA) where: Base-Base interactions energy: -503.523 where: short stacking energy: -202.348 Base-Backbone interact. energy: -2.320 local terms energy: -229.685289 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -674.622765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.622765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.864998 (E_RNA) where: Base-Base interactions energy: -487.498 where: short stacking energy: -198.776 Base-Backbone interact. energy: -0.344 local terms energy: -195.022983 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -657.131771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.131771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.180470 (E_RNA) where: Base-Base interactions energy: -481.846 where: short stacking energy: -181.144 Base-Backbone interact. energy: -0.650 local terms energy: -176.684209 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -633.744519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.744519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.492618 (E_RNA) where: Base-Base interactions energy: -465.122 where: short stacking energy: -170.536 Base-Backbone interact. energy: -1.071 local terms energy: -171.299227 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -868.501775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.501775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.529434 (E_RNA) where: Base-Base interactions energy: -613.254 where: short stacking energy: -245.246 Base-Backbone interact. energy: -0.592 local terms energy: -261.683880 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -864.492465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.492465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.566057 (E_RNA) where: Base-Base interactions energy: -618.002 where: short stacking energy: -246.246 Base-Backbone interact. energy: 0.838 local terms energy: -257.402486 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -820.774276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.774276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.125812 (E_RNA) where: Base-Base interactions energy: -591.244 where: short stacking energy: -235.069 Base-Backbone interact. energy: -1.158 local terms energy: -238.724691 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: 10.352 (S_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: 251 Temperature: 1.050000 Total energy: -797.350316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.350316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.745905 (E_RNA) where: Base-Base interactions energy: -564.187 where: short stacking energy: -217.974 Base-Backbone interact. energy: 4.162 local terms energy: -239.720580 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -755.193272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.193272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.589208 (E_RNA) where: Base-Base interactions energy: -538.513 where: short stacking energy: -206.627 Base-Backbone interact. energy: 0.738 local terms energy: -219.814485 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -738.823726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.823726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.737022 (E_RNA) where: Base-Base interactions energy: -543.321 where: short stacking energy: -219.731 Base-Backbone interact. energy: -0.930 local terms energy: -196.485690 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -740.499629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.499629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.268550 (E_RNA) where: Base-Base interactions energy: -556.112 where: short stacking energy: -224.644 Base-Backbone interact. energy: 1.147 local terms energy: -186.303340 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -58.467 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -685.754017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.754017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.815105 (E_RNA) where: Base-Base interactions energy: -491.458 where: short stacking energy: -193.773 Base-Backbone interact. energy: 1.862 local terms energy: -201.218977 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -634.892685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.892685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.609020 (E_RNA) where: Base-Base interactions energy: -472.478 where: short stacking energy: -188.340 Base-Backbone interact. energy: -0.581 local terms energy: -173.550037 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -641.434468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.434468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.324887 (E_RNA) where: Base-Base interactions energy: -449.847 where: short stacking energy: -180.303 Base-Backbone interact. energy: 3.212 local terms energy: -201.690291 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -856.252211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.252211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.460663 (E_RNA) where: Base-Base interactions energy: -614.416 where: short stacking energy: -245.131 Base-Backbone interact. energy: 0.385 local terms energy: -253.429257 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -853.190084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.190084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.065639 (E_RNA) where: Base-Base interactions energy: -609.375 where: short stacking energy: -257.554 Base-Backbone interact. energy: -1.425 local terms energy: -250.265694 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -75.990 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -834.808987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.808987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.402424 (E_RNA) where: Base-Base interactions energy: -605.751 where: short stacking energy: -253.932 Base-Backbone interact. energy: -0.156 local terms energy: -238.495361 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -73.202 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -808.541042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.541042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.279898 (E_RNA) where: Base-Base interactions energy: -579.250 where: short stacking energy: -224.420 Base-Backbone interact. energy: 0.936 local terms energy: -230.966320 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -771.417267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.417267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.002127 (E_RNA) where: Base-Base interactions energy: -557.908 where: short stacking energy: -223.530 Base-Backbone interact. energy: 0.835 local terms energy: -214.929772 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -724.244832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.244832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.013796 (E_RNA) where: Base-Base interactions energy: -517.366 where: short stacking energy: -197.756 Base-Backbone interact. energy: -0.858 local terms energy: -206.789525 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -720.317839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.317839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.960963 (E_RNA) where: Base-Base interactions energy: -517.874 where: short stacking energy: -190.770 Base-Backbone interact. energy: -1.603 local terms energy: -203.484297 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -734.717034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.717034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.761083 (E_RNA) where: Base-Base interactions energy: -521.826 where: short stacking energy: -203.789 Base-Backbone interact. energy: -0.682 local terms energy: -215.252399 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -620.784248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.784248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.378944 (E_RNA) where: Base-Base interactions energy: -457.131 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.851 local terms energy: -171.396626 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -662.848093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.848093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.400021 (E_RNA) where: Base-Base interactions energy: -469.082 where: short stacking energy: -176.596 Base-Backbone interact. energy: -0.537 local terms energy: -198.780397 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -877.750734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.750734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.800931 (E_RNA) where: Base-Base interactions energy: -624.326 where: short stacking energy: -242.795 Base-Backbone interact. energy: -0.117 local terms energy: -258.358092 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -76.270 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -841.105258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.105258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.082378 (E_RNA) where: Base-Base interactions energy: -595.747 where: short stacking energy: -246.109 Base-Backbone interact. energy: -0.779 local terms energy: -252.556413 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -840.897139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.897139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.382250 (E_RNA) where: Base-Base interactions energy: -596.813 where: short stacking energy: -244.789 Base-Backbone interact. energy: -0.943 local terms energy: -251.625801 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -810.133630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.133630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.482183 (E_RNA) where: Base-Base interactions energy: -589.325 where: short stacking energy: -243.374 Base-Backbone interact. energy: -1.178 local terms energy: -222.979213 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -68.210 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -761.532936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.532936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.919932 (E_RNA) where: Base-Base interactions energy: -544.780 where: short stacking energy: -217.648 Base-Backbone interact. energy: -0.678 local terms energy: -216.461761 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -723.625625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.625625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.127958 (E_RNA) where: Base-Base interactions energy: -508.800 where: short stacking energy: -211.473 Base-Backbone interact. energy: 1.926 local terms energy: -220.254508 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -701.454286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.454286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.392504 (E_RNA) where: Base-Base interactions energy: -496.089 where: short stacking energy: -186.550 Base-Backbone interact. energy: 0.205 local terms energy: -208.509001 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -671.599168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.599168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.209856 (E_RNA) where: Base-Base interactions energy: -472.744 where: short stacking energy: -189.077 Base-Backbone interact. energy: 2.924 local terms energy: -208.389737 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -680.636454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.636454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.243717 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -186.221 Base-Backbone interact. energy: 1.514 local terms energy: -191.876402 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -670.034969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.034969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.198828 (E_RNA) where: Base-Base interactions energy: -470.242 where: short stacking energy: -180.207 Base-Backbone interact. energy: 0.371 local terms energy: -203.327794 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -874.532336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.532336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.403102 (E_RNA) where: Base-Base interactions energy: -629.411 where: short stacking energy: -258.679 Base-Backbone interact. energy: 1.992 local terms energy: -253.984714 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -840.208333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.208333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.669721 (E_RNA) where: Base-Base interactions energy: -601.711 where: short stacking energy: -244.669 Base-Backbone interact. energy: -1.929 local terms energy: -248.029958 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 11.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -843.430572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.430572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.330470 (E_RNA) where: Base-Base interactions energy: -590.853 where: short stacking energy: -244.965 Base-Backbone interact. energy: -0.518 local terms energy: -253.959610 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -822.685611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.685611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.596855 (E_RNA) where: Base-Base interactions energy: -585.980 where: short stacking energy: -244.790 Base-Backbone interact. energy: -0.343 local terms energy: -247.273196 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -74.947 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -744.824988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.824988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.439578 (E_RNA) where: Base-Base interactions energy: -532.612 where: short stacking energy: -203.157 Base-Backbone interact. energy: -1.009 local terms energy: -211.818754 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -733.838254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.838254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.486014 (E_RNA) where: Base-Base interactions energy: -541.617 where: short stacking energy: -210.058 Base-Backbone interact. energy: -0.869 local terms energy: -192.000269 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -740.644974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.644974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.658909 (E_RNA) where: Base-Base interactions energy: -544.031 where: short stacking energy: -213.223 Base-Backbone interact. energy: -0.808 local terms energy: -199.820022 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -704.988122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.988122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.575946 (E_RNA) where: Base-Base interactions energy: -487.212 where: short stacking energy: -191.273 Base-Backbone interact. energy: 0.223 local terms energy: -226.586735 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -676.549789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.549789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.825233 (E_RNA) where: Base-Base interactions energy: -463.642 where: short stacking energy: -182.787 Base-Backbone interact. energy: 3.145 local terms energy: -220.328158 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -670.769600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.769600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.742059 (E_RNA) where: Base-Base interactions energy: -491.446 where: short stacking energy: -190.410 Base-Backbone interact. energy: 1.513 local terms energy: -185.809506 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -881.896730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.896730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.229045 (E_RNA) where: Base-Base interactions energy: -638.384 where: short stacking energy: -253.902 Base-Backbone interact. energy: -0.361 local terms energy: -247.484171 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -69.936 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -858.024906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.024906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.552798 (E_RNA) where: Base-Base interactions energy: -625.085 where: short stacking energy: -242.029 Base-Backbone interact. energy: -1.208 local terms energy: -232.259982 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -832.809198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.809198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.432403 (E_RNA) where: Base-Base interactions energy: -608.910 where: short stacking energy: -230.503 Base-Backbone interact. energy: -0.581 local terms energy: -232.941192 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -829.564465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.564465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.377595 (E_RNA) where: Base-Base interactions energy: -597.559 where: short stacking energy: -252.922 Base-Backbone interact. energy: -0.177 local terms energy: -238.642192 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -738.250947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.250947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.070648 (E_RNA) where: Base-Base interactions energy: -536.615 where: short stacking energy: -214.043 Base-Backbone interact. energy: -1.866 local terms energy: -202.590173 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -741.325101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.325101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.117322 (E_RNA) where: Base-Base interactions energy: -526.597 where: short stacking energy: -198.930 Base-Backbone interact. energy: -1.382 local terms energy: -216.138954 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -718.759813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.759813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.875417 (E_RNA) where: Base-Base interactions energy: -514.890 where: short stacking energy: -203.527 Base-Backbone interact. energy: 1.514 local terms energy: -210.498920 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -672.377676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.377676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.159316 (E_RNA) where: Base-Base interactions energy: -487.790 where: short stacking energy: -189.217 Base-Backbone interact. energy: -0.127 local terms energy: -193.242701 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: 8.782 (S_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: 255 Temperature: 1.300000 Total energy: -659.140431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.140431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.976928 (E_RNA) where: Base-Base interactions energy: -456.947 where: short stacking energy: -177.831 Base-Backbone interact. energy: -1.423 local terms energy: -202.606298 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -663.882594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.882594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.112357 (E_RNA) where: Base-Base interactions energy: -493.799 where: short stacking energy: -188.323 Base-Backbone interact. energy: -0.332 local terms energy: -171.980561 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -854.103771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.103771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.100487 (E_RNA) where: Base-Base interactions energy: -605.239 where: short stacking energy: -238.739 Base-Backbone interact. energy: -0.935 local terms energy: -248.926341 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -69.958 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -851.465568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.465568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.478654 (E_RNA) where: Base-Base interactions energy: -593.845 where: short stacking energy: -244.640 Base-Backbone interact. energy: -1.051 local terms energy: -264.582285 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -838.119785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.119785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.820641 (E_RNA) where: Base-Base interactions energy: -596.330 where: short stacking energy: -239.895 Base-Backbone interact. energy: -0.303 local terms energy: -247.187581 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -815.149387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.149387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.666861 (E_RNA) where: Base-Base interactions energy: -582.480 where: short stacking energy: -237.339 Base-Backbone interact. energy: -0.600 local terms energy: -243.587246 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -68.943 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -745.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.652516 (E_RNA) where: Base-Base interactions energy: -540.528 where: short stacking energy: -209.261 Base-Backbone interact. energy: -0.810 local terms energy: -214.314973 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -55.811 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -724.548187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.548187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.930289 (E_RNA) where: Base-Base interactions energy: -517.732 where: short stacking energy: -202.346 Base-Backbone interact. energy: -0.012 local terms energy: -209.187074 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -729.320153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.320153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.417874 (E_RNA) where: Base-Base interactions energy: -530.307 where: short stacking energy: -208.377 Base-Backbone interact. energy: -0.437 local terms energy: -203.673564 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -661.606998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.606998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.786912 (E_RNA) where: Base-Base interactions energy: -476.697 where: short stacking energy: -204.334 Base-Backbone interact. energy: -2.079 local terms energy: -201.010304 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -60.889 Dist. restrs. and SS energy: 18.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -715.044072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.044072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.922070 (E_RNA) where: Base-Base interactions energy: -526.977 where: short stacking energy: -200.736 Base-Backbone interact. energy: 2.224 local terms energy: -196.169459 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -651.923500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.923500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.250622 (E_RNA) where: Base-Base interactions energy: -476.653 where: short stacking energy: -185.972 Base-Backbone interact. energy: -1.294 local terms energy: -183.303610 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -855.661274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.661274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.356465 (E_RNA) where: Base-Base interactions energy: -609.463 where: short stacking energy: -246.934 Base-Backbone interact. energy: -1.103 local terms energy: -247.790931 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -858.107796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.107796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.318372 (E_RNA) where: Base-Base interactions energy: -617.383 where: short stacking energy: -253.809 Base-Backbone interact. energy: -0.380 local terms energy: -246.555438 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -71.834 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -848.665362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.665362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.325518 (E_RNA) where: Base-Base interactions energy: -596.987 where: short stacking energy: -246.295 Base-Backbone interact. energy: -0.296 local terms energy: -259.042347 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -70.411 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -831.599631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.599631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.861774 (E_RNA) where: Base-Base interactions energy: -596.432 where: short stacking energy: -238.341 Base-Backbone interact. energy: -1.431 local terms energy: -241.999191 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -752.153925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.153925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.685327 (E_RNA) where: Base-Base interactions energy: -540.479 where: short stacking energy: -214.747 Base-Backbone interact. energy: 1.917 local terms energy: -215.123483 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -748.140517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.140517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.511359 (E_RNA) where: Base-Base interactions energy: -526.191 where: short stacking energy: -205.114 Base-Backbone interact. energy: 0.122 local terms energy: -224.442271 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -725.278339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.278339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.907896 (E_RNA) where: Base-Base interactions energy: -511.516 where: short stacking energy: -195.955 Base-Backbone interact. energy: -0.827 local terms energy: -215.565783 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -680.425415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.425415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.542644 (E_RNA) where: Base-Base interactions energy: -479.951 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.418 local terms energy: -201.174616 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -669.521356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.521356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.098387 (E_RNA) where: Base-Base interactions energy: -491.650 where: short stacking energy: -184.973 Base-Backbone interact. energy: -1.911 local terms energy: -190.537557 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 14.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -655.399061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.399061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.424756 (E_RNA) where: Base-Base interactions energy: -467.084 where: short stacking energy: -173.763 Base-Backbone interact. energy: -0.940 local terms energy: -196.399965 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -855.637884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.637884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.841961 (E_RNA) where: Base-Base interactions energy: -600.188 where: short stacking energy: -253.166 Base-Backbone interact. energy: -0.794 local terms energy: -265.860376 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -77.986 Dist. restrs. and SS energy: 11.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -844.394441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.394441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.635500 (E_RNA) where: Base-Base interactions energy: -596.752 where: short stacking energy: -236.833 Base-Backbone interact. energy: 0.905 local terms energy: -250.788519 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -68.444 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -847.752349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.752349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.115234 (E_RNA) where: Base-Base interactions energy: -608.336 where: short stacking energy: -249.617 Base-Backbone interact. energy: -1.852 local terms energy: -247.927693 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -844.809293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.809293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.921379 (E_RNA) where: Base-Base interactions energy: -605.742 where: short stacking energy: -253.655 Base-Backbone interact. energy: -0.983 local terms energy: -245.196769 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -739.977277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.977277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.326576 (E_RNA) where: Base-Base interactions energy: -536.094 where: short stacking energy: -212.059 Base-Backbone interact. energy: -0.547 local terms energy: -204.686386 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -724.250294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.250294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.997086 (E_RNA) where: Base-Base interactions energy: -523.152 where: short stacking energy: -198.009 Base-Backbone interact. energy: -0.567 local terms energy: -201.278105 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -734.543804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.543804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.883986 (E_RNA) where: Base-Base interactions energy: -524.550 where: short stacking energy: -206.816 Base-Backbone interact. energy: 3.040 local terms energy: -215.374745 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -710.189034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.189034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.304987 (E_RNA) where: Base-Base interactions energy: -510.976 where: short stacking energy: -206.003 Base-Backbone interact. energy: 0.278 local terms energy: -200.607319 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -662.866725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.866725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.895681 (E_RNA) where: Base-Base interactions energy: -478.329 where: short stacking energy: -183.268 Base-Backbone interact. energy: 0.144 local terms energy: -191.710519 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -686.483769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.483769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.600357 (E_RNA) where: Base-Base interactions energy: -498.380 where: short stacking energy: -193.281 Base-Backbone interact. energy: -1.388 local terms energy: -204.832720 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 18.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -869.204700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.204700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.151455 (E_RNA) where: Base-Base interactions energy: -614.464 where: short stacking energy: -257.507 Base-Backbone interact. energy: -1.021 local terms energy: -260.666568 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -76.260 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -864.240061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.240061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.393706 (E_RNA) where: Base-Base interactions energy: -629.678 where: short stacking energy: -264.434 Base-Backbone interact. energy: -1.434 local terms energy: -241.281089 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -830.540058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.540058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.654448 (E_RNA) where: Base-Base interactions energy: -592.179 where: short stacking energy: -217.219 Base-Backbone interact. energy: -0.063 local terms energy: -239.412927 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -841.359906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.359906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.682159 (E_RNA) where: Base-Base interactions energy: -606.997 where: short stacking energy: -252.409 Base-Backbone interact. energy: -1.133 local terms energy: -248.551971 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -77.869 Dist. restrs. and SS energy: 15.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -741.288850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.288850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.458822 (E_RNA) where: Base-Base interactions energy: -526.381 where: short stacking energy: -199.111 Base-Backbone interact. energy: -2.190 local terms energy: -213.887683 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -729.546141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.546141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.660264 (E_RNA) where: Base-Base interactions energy: -523.166 where: short stacking energy: -204.999 Base-Backbone interact. energy: -0.565 local terms energy: -206.928855 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -735.416216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.416216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.972284 (E_RNA) where: Base-Base interactions energy: -540.354 where: short stacking energy: -209.423 Base-Backbone interact. energy: 1.149 local terms energy: -199.767695 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -697.687643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.687643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.099830 (E_RNA) where: Base-Base interactions energy: -512.122 where: short stacking energy: -185.853 Base-Backbone interact. energy: 0.172 local terms energy: -188.150021 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -687.039257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.039257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.673271 (E_RNA) where: Base-Base interactions energy: -482.128 where: short stacking energy: -183.893 Base-Backbone interact. energy: -0.500 local terms energy: -210.045147 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -630.216861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.216861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.963475 (E_RNA) where: Base-Base interactions energy: -465.153 where: short stacking energy: -191.723 Base-Backbone interact. energy: 1.786 local terms energy: -189.597259 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 22.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -871.626573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.626573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.581182 (E_RNA) where: Base-Base interactions energy: -617.116 where: short stacking energy: -259.211 Base-Backbone interact. energy: -0.547 local terms energy: -264.918558 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -874.712590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.712590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.778744 (E_RNA) where: Base-Base interactions energy: -626.856 where: short stacking energy: -257.380 Base-Backbone interact. energy: -0.472 local terms energy: -256.450777 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -834.778839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.778839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.449814 (E_RNA) where: Base-Base interactions energy: -599.379 where: short stacking energy: -230.733 Base-Backbone interact. energy: -1.456 local terms energy: -236.614811 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -834.979665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.979665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.764343 (E_RNA) where: Base-Base interactions energy: -596.645 where: short stacking energy: -249.403 Base-Backbone interact. energy: -0.335 local terms energy: -253.784358 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -75.911 Dist. restrs. and SS energy: 15.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -752.415984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.415984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.101998 (E_RNA) where: Base-Base interactions energy: -536.088 where: short stacking energy: -195.385 Base-Backbone interact. energy: -1.962 local terms energy: -215.051482 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -743.605692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.605692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.789218 (E_RNA) where: Base-Base interactions energy: -539.611 where: short stacking energy: -199.180 Base-Backbone interact. energy: -1.544 local terms energy: -203.633880 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -724.848758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.848758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.962273 (E_RNA) where: Base-Base interactions energy: -525.979 where: short stacking energy: -211.985 Base-Backbone interact. energy: 0.065 local terms energy: -206.048610 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -56.776 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -701.747134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.747134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.210913 (E_RNA) where: Base-Base interactions energy: -495.504 where: short stacking energy: -194.246 Base-Backbone interact. energy: -2.147 local terms energy: -210.560016 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -666.757108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.757108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.494857 (E_RNA) where: Base-Base interactions energy: -479.809 where: short stacking energy: -185.802 Base-Backbone interact. energy: 1.798 local terms energy: -204.484147 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 15.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -657.283506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.283506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.115284 (E_RNA) where: Base-Base interactions energy: -466.891 where: short stacking energy: -184.514 Base-Backbone interact. energy: -0.612 local terms energy: -197.611366 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -864.320492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.320492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.023283 (E_RNA) where: Base-Base interactions energy: -621.793 where: short stacking energy: -250.063 Base-Backbone interact. energy: -0.850 local terms energy: -252.380948 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: 10.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -859.159778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.159778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.652863 (E_RNA) where: Base-Base interactions energy: -617.130 where: short stacking energy: -251.854 Base-Backbone interact. energy: -0.651 local terms energy: -247.871516 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -841.943858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.943858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.517668 (E_RNA) where: Base-Base interactions energy: -599.695 where: short stacking energy: -224.344 Base-Backbone interact. energy: -1.206 local terms energy: -242.616905 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -836.797431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.797431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.380566 (E_RNA) where: Base-Base interactions energy: -587.451 where: short stacking energy: -242.326 Base-Backbone interact. energy: -1.420 local terms energy: -265.510270 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: 17.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -765.330938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.330938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.240261 (E_RNA) where: Base-Base interactions energy: -555.095 where: short stacking energy: -213.818 Base-Backbone interact. energy: -2.483 local terms energy: -208.661633 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -744.250622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.250622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.986824 (E_RNA) where: Base-Base interactions energy: -516.052 where: short stacking energy: -201.215 Base-Backbone interact. energy: 0.025 local terms energy: -228.959813 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -719.342484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.342484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.534946 (E_RNA) where: Base-Base interactions energy: -513.487 where: short stacking energy: -201.576 Base-Backbone interact. energy: -0.420 local terms energy: -210.627966 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -704.870054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.870054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.112147 (E_RNA) where: Base-Base interactions energy: -514.918 where: short stacking energy: -192.328 Base-Backbone interact. energy: -1.467 local terms energy: -192.727631 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -665.895636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.895636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.170083 (E_RNA) where: Base-Base interactions energy: -472.193 where: short stacking energy: -189.683 Base-Backbone interact. energy: -3.296 local terms energy: -197.680579 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -619.738523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.738523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.653939 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.174 local terms energy: -182.366882 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -863.464827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.464827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.010472 (E_RNA) where: Base-Base interactions energy: -617.634 where: short stacking energy: -256.588 Base-Backbone interact. energy: -0.698 local terms energy: -257.678596 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -70.921 Dist. restrs. and SS energy: 12.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -847.802380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.802380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.623379 (E_RNA) where: Base-Base interactions energy: -612.127 where: short stacking energy: -255.237 Base-Backbone interact. energy: 0.375 local terms energy: -244.871864 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -838.795477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.795477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.748831 (E_RNA) where: Base-Base interactions energy: -600.658 where: short stacking energy: -241.212 Base-Backbone interact. energy: -1.593 local terms energy: -253.497884 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: 16.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -844.580949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.580949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.220298 (E_RNA) where: Base-Base interactions energy: -605.627 where: short stacking energy: -238.659 Base-Backbone interact. energy: -0.690 local terms energy: -238.903282 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -762.772742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.772742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.274998 (E_RNA) where: Base-Base interactions energy: -532.028 where: short stacking energy: -206.846 Base-Backbone interact. energy: 1.363 local terms energy: -234.610085 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -721.494064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.494064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.296335 (E_RNA) where: Base-Base interactions energy: -532.566 where: short stacking energy: -219.177 Base-Backbone interact. energy: 3.819 local terms energy: -196.548714 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -56.658 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -732.280800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.280800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.725116 (E_RNA) where: Base-Base interactions energy: -522.607 where: short stacking energy: -196.731 Base-Backbone interact. energy: -0.946 local terms energy: -213.172070 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -700.862466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.862466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.127467 (E_RNA) where: Base-Base interactions energy: -497.252 where: short stacking energy: -196.948 Base-Backbone interact. energy: 0.054 local terms energy: -208.929415 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -639.819951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.819951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.818848 (E_RNA) where: Base-Base interactions energy: -453.875 where: short stacking energy: -180.440 Base-Backbone interact. energy: 0.351 local terms energy: -192.294805 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -648.845544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.845544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.137634 (E_RNA) where: Base-Base interactions energy: -455.530 where: short stacking energy: -182.368 Base-Backbone interact. energy: -0.818 local terms energy: -204.789176 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 12.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -864.087857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.087857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.706871 (E_RNA) where: Base-Base interactions energy: -612.744 where: short stacking energy: -245.556 Base-Backbone interact. energy: -0.710 local terms energy: -257.252588 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -71.372 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -858.023569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.023569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.904162 (E_RNA) where: Base-Base interactions energy: -610.992 where: short stacking energy: -252.836 Base-Backbone interact. energy: -2.253 local terms energy: -257.659177 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -71.004 Dist. restrs. and SS energy: 12.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -834.156574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.156574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.708660 (E_RNA) where: Base-Base interactions energy: -607.907 where: short stacking energy: -253.193 Base-Backbone interact. energy: -1.043 local terms energy: -233.758228 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -830.198950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.198950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.572644 (E_RNA) where: Base-Base interactions energy: -606.139 where: short stacking energy: -237.947 Base-Backbone interact. energy: 1.771 local terms energy: -227.204662 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -742.302822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.302822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.453719 (E_RNA) where: Base-Base interactions energy: -521.147 where: short stacking energy: -202.341 Base-Backbone interact. energy: -2.414 local terms energy: -219.892197 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -700.996101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.996101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.682445 (E_RNA) where: Base-Base interactions energy: -508.216 where: short stacking energy: -194.503 Base-Backbone interact. energy: -0.199 local terms energy: -202.267017 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -732.016130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.016130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.203037 (E_RNA) where: Base-Base interactions energy: -528.944 where: short stacking energy: -207.845 Base-Backbone interact. energy: -0.409 local terms energy: -209.850322 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -697.032981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.032981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.554765 (E_RNA) where: Base-Base interactions energy: -494.373 where: short stacking energy: -193.987 Base-Backbone interact. energy: -0.681 local terms energy: -207.500867 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -634.649680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.649680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.060413 (E_RNA) where: Base-Base interactions energy: -458.990 where: short stacking energy: -182.512 Base-Backbone interact. energy: -1.054 local terms energy: -180.016659 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -679.528449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.528449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.399856 (E_RNA) where: Base-Base interactions energy: -501.058 where: short stacking energy: -191.960 Base-Backbone interact. energy: -0.913 local terms energy: -187.428718 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -853.400806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.400806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.392278 (E_RNA) where: Base-Base interactions energy: -599.214 where: short stacking energy: -243.770 Base-Backbone interact. energy: -0.882 local terms energy: -259.295976 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -844.989373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.989373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.759560 (E_RNA) where: Base-Base interactions energy: -605.930 where: short stacking energy: -242.594 Base-Backbone interact. energy: -0.363 local terms energy: -254.466437 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -71.432 Dist. restrs. and SS energy: 15.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -832.495815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.495815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.063117 (E_RNA) where: Base-Base interactions energy: -592.965 where: short stacking energy: -243.685 Base-Backbone interact. energy: 1.172 local terms energy: -246.270549 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -839.498648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.498648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.286883 (E_RNA) where: Base-Base interactions energy: -595.429 where: short stacking energy: -235.390 Base-Backbone interact. energy: 0.688 local terms energy: -245.546121 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -752.697057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.697057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.117306 (E_RNA) where: Base-Base interactions energy: -530.141 where: short stacking energy: -211.864 Base-Backbone interact. energy: -1.192 local terms energy: -222.784621 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -711.740489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.740489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.970826 (E_RNA) where: Base-Base interactions energy: -526.376 where: short stacking energy: -196.064 Base-Backbone interact. energy: 1.338 local terms energy: -194.932828 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -721.713095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.713095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.409224 (E_RNA) where: Base-Base interactions energy: -531.384 where: short stacking energy: -209.758 Base-Backbone interact. energy: -0.829 local terms energy: -190.195455 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -703.996105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.996105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.659385 (E_RNA) where: Base-Base interactions energy: -506.726 where: short stacking energy: -198.700 Base-Backbone interact. energy: -0.576 local terms energy: -202.357296 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -679.382298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.382298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.900757 (E_RNA) where: Base-Base interactions energy: -513.215 where: short stacking energy: -192.229 Base-Backbone interact. energy: -1.931 local terms energy: -170.754474 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -633.563340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.563340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.784086 (E_RNA) where: Base-Base interactions energy: -469.113 where: short stacking energy: -182.264 Base-Backbone interact. energy: -1.257 local terms energy: -174.414011 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 11.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -886.365612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.365612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.521539 (E_RNA) where: Base-Base interactions energy: -637.859 where: short stacking energy: -252.316 Base-Backbone interact. energy: -1.616 local terms energy: -253.045722 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -68.996 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -862.558818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.558818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.110809 (E_RNA) where: Base-Base interactions energy: -613.319 where: short stacking energy: -252.350 Base-Backbone interact. energy: -0.076 local terms energy: -262.715430 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -73.684 Dist. restrs. and SS energy: 13.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -834.062807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.062807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.482963 (E_RNA) where: Base-Base interactions energy: -591.722 where: short stacking energy: -248.615 Base-Backbone interact. energy: -0.426 local terms energy: -249.334841 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -820.282615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.282615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.243706 (E_RNA) where: Base-Base interactions energy: -584.097 where: short stacking energy: -239.314 Base-Backbone interact. energy: 1.132 local terms energy: -240.278888 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -773.586060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.586060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.400262 (E_RNA) where: Base-Base interactions energy: -558.054 where: short stacking energy: -218.588 Base-Backbone interact. energy: 0.309 local terms energy: -219.655767 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -771.242292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.242292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.459633 (E_RNA) where: Base-Base interactions energy: -552.628 where: short stacking energy: -220.406 Base-Backbone interact. energy: -1.503 local terms energy: -220.328436 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -60.421 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -689.319192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.319192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.189133 (E_RNA) where: Base-Base interactions energy: -495.715 where: short stacking energy: -187.750 Base-Backbone interact. energy: -3.424 local terms energy: -197.050074 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -701.935242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.935242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.996120 (E_RNA) where: Base-Base interactions energy: -506.838 where: short stacking energy: -200.132 Base-Backbone interact. energy: 3.172 local terms energy: -204.329699 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -665.023405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.023405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.719302 (E_RNA) where: Base-Base interactions energy: -475.483 where: short stacking energy: -194.325 Base-Backbone interact. energy: 0.818 local terms energy: -195.054186 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -634.522073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.522073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.484876 (E_RNA) where: Base-Base interactions energy: -460.678 where: short stacking energy: -177.607 Base-Backbone interact. energy: -0.780 local terms energy: -184.026596 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -872.872480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.872480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.175882 (E_RNA) where: Base-Base interactions energy: -616.661 where: short stacking energy: -251.934 Base-Backbone interact. energy: -0.790 local terms energy: -268.725195 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -75.110 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -870.138602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.138602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.490814 (E_RNA) where: Base-Base interactions energy: -621.662 where: short stacking energy: -243.707 Base-Backbone interact. energy: -1.423 local terms energy: -253.405604 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -73.474 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -818.153483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.153483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.846311 (E_RNA) where: Base-Base interactions energy: -577.089 where: short stacking energy: -221.916 Base-Backbone interact. energy: 0.084 local terms energy: -241.840523 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -59.894 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -832.322953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.322953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.586526 (E_RNA) where: Base-Base interactions energy: -598.466 where: short stacking energy: -254.016 Base-Backbone interact. energy: -0.579 local terms energy: -242.541368 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -751.973981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.973981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.288726 (E_RNA) where: Base-Base interactions energy: -533.601 where: short stacking energy: -205.795 Base-Backbone interact. energy: -1.012 local terms energy: -219.675632 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -747.111338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.111338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.727933 (E_RNA) where: Base-Base interactions energy: -537.741 where: short stacking energy: -204.647 Base-Backbone interact. energy: 2.029 local terms energy: -212.015949 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -721.460474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.460474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.597271 (E_RNA) where: Base-Base interactions energy: -499.604 where: short stacking energy: -184.237 Base-Backbone interact. energy: 0.646 local terms energy: -223.639251 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -680.710359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.710359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.568110 (E_RNA) where: Base-Base interactions energy: -478.837 where: short stacking energy: -181.332 Base-Backbone interact. energy: 0.420 local terms energy: -211.150527 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 8.858 (S_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: 266 Temperature: 1.300000 Total energy: -668.482200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.482200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.015669 (E_RNA) where: Base-Base interactions energy: -483.799 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.409 local terms energy: -185.808471 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -629.225584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.225584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.313355 (E_RNA) where: Base-Base interactions energy: -448.641 where: short stacking energy: -167.165 Base-Backbone interact. energy: 4.419 local terms energy: -195.091003 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 10.088 (S_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: 267 Temperature: 0.900000 Total energy: -884.153725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.153725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.564198 (E_RNA) where: Base-Base interactions energy: -630.261 where: short stacking energy: -260.996 Base-Backbone interact. energy: -0.390 local terms energy: -268.912651 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: 15.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -858.648723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.648723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.843489 (E_RNA) where: Base-Base interactions energy: -606.892 where: short stacking energy: -245.149 Base-Backbone interact. energy: -1.048 local terms energy: -256.904024 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -73.864 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -835.073852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.073852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.945957 (E_RNA) where: Base-Base interactions energy: -590.639 where: short stacking energy: -234.046 Base-Backbone interact. energy: -0.344 local terms energy: -245.962704 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -67.830 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -822.053306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.053306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.618153 (E_RNA) where: Base-Base interactions energy: -587.008 where: short stacking energy: -250.510 Base-Backbone interact. energy: -1.168 local terms energy: -240.441336 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -748.529159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.529159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.045624 (E_RNA) where: Base-Base interactions energy: -558.422 where: short stacking energy: -209.481 Base-Backbone interact. energy: 0.249 local terms energy: -190.872918 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -738.001259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.001259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.236066 (E_RNA) where: Base-Base interactions energy: -516.651 where: short stacking energy: -214.542 Base-Backbone interact. energy: 1.169 local terms energy: -224.754887 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -716.905809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.905809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.027201 (E_RNA) where: Base-Base interactions energy: -517.192 where: short stacking energy: -190.654 Base-Backbone interact. energy: 1.831 local terms energy: -209.665931 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -55.534 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -706.738319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.738319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.844419 (E_RNA) where: Base-Base interactions energy: -519.606 where: short stacking energy: -198.661 Base-Backbone interact. energy: -0.465 local terms energy: -187.773939 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -670.642415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.642415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.993627 (E_RNA) where: Base-Base interactions energy: -472.936 where: short stacking energy: -192.823 Base-Backbone interact. energy: -0.259 local terms energy: -201.798556 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -617.041121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.041121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.729119 (E_RNA) where: Base-Base interactions energy: -452.545 where: short stacking energy: -170.883 Base-Backbone interact. energy: 2.599 local terms energy: -177.782298 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 10.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -875.773204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.773204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.033678 (E_RNA) where: Base-Base interactions energy: -626.469 where: short stacking energy: -240.767 Base-Backbone interact. energy: -0.618 local terms energy: -254.946618 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -865.754850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.754850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.260663 (E_RNA) where: Base-Base interactions energy: -620.024 where: short stacking energy: -261.073 Base-Backbone interact. energy: -0.678 local terms energy: -258.558052 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -76.197 Dist. restrs. and SS energy: 13.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -843.403513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.403513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.880904 (E_RNA) where: Base-Base interactions energy: -596.140 where: short stacking energy: -236.089 Base-Backbone interact. energy: -0.984 local terms energy: -246.756913 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -821.736187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.736187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.716972 (E_RNA) where: Base-Base interactions energy: -586.533 where: short stacking energy: -233.249 Base-Backbone interact. energy: -0.690 local terms energy: -242.493790 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -757.910174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.910174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.951045 (E_RNA) where: Base-Base interactions energy: -538.939 where: short stacking energy: -204.816 Base-Backbone interact. energy: -1.446 local terms energy: -218.565707 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -749.577188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.577188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.001090 (E_RNA) where: Base-Base interactions energy: -545.796 where: short stacking energy: -218.395 Base-Backbone interact. energy: -0.367 local terms energy: -203.837490 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -716.940197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.940197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.077688 (E_RNA) where: Base-Base interactions energy: -506.637 where: short stacking energy: -205.200 Base-Backbone interact. energy: -0.202 local terms energy: -212.238152 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -687.457840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.457840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.882781 (E_RNA) where: Base-Base interactions energy: -500.409 where: short stacking energy: -178.177 Base-Backbone interact. energy: -0.315 local terms energy: -189.158537 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -653.839193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.839193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.216966 (E_RNA) where: Base-Base interactions energy: -477.119 where: short stacking energy: -190.823 Base-Backbone interact. energy: -1.546 local terms energy: -191.552811 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 16.378 (S_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: 268 Temperature: 1.350000 Total energy: -655.847284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.847284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.596176 (E_RNA) where: Base-Base interactions energy: -474.327 where: short stacking energy: -190.629 Base-Backbone interact. energy: -1.262 local terms energy: -185.007693 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -876.652120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.652120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.723413 (E_RNA) where: Base-Base interactions energy: -610.596 where: short stacking energy: -238.033 Base-Backbone interact. energy: -3.148 local terms energy: -269.979435 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -867.518104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.518104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.907373 (E_RNA) where: Base-Base interactions energy: -615.960 where: short stacking energy: -232.594 Base-Backbone interact. energy: -1.318 local terms energy: -250.629461 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -840.858910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.858910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.973041 (E_RNA) where: Base-Base interactions energy: -592.879 where: short stacking energy: -264.401 Base-Backbone interact. energy: 0.431 local terms energy: -260.525046 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: 12.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -814.536226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.536226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.037625 (E_RNA) where: Base-Base interactions energy: -588.442 where: short stacking energy: -236.562 Base-Backbone interact. energy: -0.448 local terms energy: -232.148234 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -766.329499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.329499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.861517 (E_RNA) where: Base-Base interactions energy: -532.207 where: short stacking energy: -209.969 Base-Backbone interact. energy: -0.848 local terms energy: -234.806905 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -750.566470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.566470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.321381 (E_RNA) where: Base-Base interactions energy: -535.043 where: short stacking energy: -218.035 Base-Backbone interact. energy: 1.298 local terms energy: -222.576212 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -729.747488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.747488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.391323 (E_RNA) where: Base-Base interactions energy: -524.529 where: short stacking energy: -201.930 Base-Backbone interact. energy: 1.624 local terms energy: -208.485837 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -673.595388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.595388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.633092 (E_RNA) where: Base-Base interactions energy: -502.758 where: short stacking energy: -193.921 Base-Backbone interact. energy: -1.801 local terms energy: -181.073517 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -654.908839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.908839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.336445 (E_RNA) where: Base-Base interactions energy: -471.072 where: short stacking energy: -188.063 Base-Backbone interact. energy: -0.475 local terms energy: -187.789587 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -627.579547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.579547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.481343 (E_RNA) where: Base-Base interactions energy: -451.718 where: short stacking energy: -179.801 Base-Backbone interact. energy: -1.888 local terms energy: -176.875776 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -871.090092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.090092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.963198 (E_RNA) where: Base-Base interactions energy: -610.460 where: short stacking energy: -241.884 Base-Backbone interact. energy: -1.338 local terms energy: -267.164989 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -863.000967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.000967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.168096 (E_RNA) where: Base-Base interactions energy: -624.017 where: short stacking energy: -226.063 Base-Backbone interact. energy: 0.007 local terms energy: -239.158544 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -64.619 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -831.048268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.048268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.319534 (E_RNA) where: Base-Base interactions energy: -594.272 where: short stacking energy: -242.388 Base-Backbone interact. energy: -0.465 local terms energy: -249.582619 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: 13.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -823.726255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.726255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.752689 (E_RNA) where: Base-Base interactions energy: -605.679 where: short stacking energy: -250.692 Base-Backbone interact. energy: -0.761 local terms energy: -230.312412 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: 13.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -761.646347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.646347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.438172 (E_RNA) where: Base-Base interactions energy: -545.923 where: short stacking energy: -225.092 Base-Backbone interact. energy: 0.513 local terms energy: -221.028818 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -64.027 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -760.782737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.782737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.712294 (E_RNA) where: Base-Base interactions energy: -551.262 where: short stacking energy: -209.227 Base-Backbone interact. energy: -1.658 local terms energy: -208.792444 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -739.757698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.757698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.579611 (E_RNA) where: Base-Base interactions energy: -528.795 where: short stacking energy: -194.288 Base-Backbone interact. energy: -1.150 local terms energy: -210.635100 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -690.434134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.434134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.967948 (E_RNA) where: Base-Base interactions energy: -497.620 where: short stacking energy: -196.395 Base-Backbone interact. energy: 2.615 local terms energy: -205.962831 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 10.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -685.691057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.691057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.732988 (E_RNA) where: Base-Base interactions energy: -490.265 where: short stacking energy: -192.483 Base-Backbone interact. energy: -0.993 local terms energy: -203.475618 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -620.237586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.237586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.367552 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -176.111 Base-Backbone interact. energy: -1.084 local terms energy: -198.954427 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -876.195024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.195024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.173589 (E_RNA) where: Base-Base interactions energy: -642.404 where: short stacking energy: -247.482 Base-Backbone interact. energy: -1.358 local terms energy: -239.411727 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -850.610435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.610435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.569036 (E_RNA) where: Base-Base interactions energy: -603.490 where: short stacking energy: -236.637 Base-Backbone interact. energy: 0.081 local terms energy: -256.160392 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -67.632 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -848.359009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.359009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.003278 (E_RNA) where: Base-Base interactions energy: -605.479 where: short stacking energy: -223.284 Base-Backbone interact. energy: -1.321 local terms energy: -242.203728 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -830.309067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.309067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.386790 (E_RNA) where: Base-Base interactions energy: -587.883 where: short stacking energy: -231.572 Base-Backbone interact. energy: -2.136 local terms energy: -247.368432 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -762.484375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.484375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.243259 (E_RNA) where: Base-Base interactions energy: -548.529 where: short stacking energy: -218.774 Base-Backbone interact. energy: -0.773 local terms energy: -213.941228 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -58.746 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -757.162663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.162663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.177363 (E_RNA) where: Base-Base interactions energy: -555.305 where: short stacking energy: -230.382 Base-Backbone interact. energy: -0.174 local terms energy: -202.698031 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -751.035430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.035430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.797861 (E_RNA) where: Base-Base interactions energy: -540.361 where: short stacking energy: -197.780 Base-Backbone interact. energy: -1.676 local terms energy: -209.761197 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -657.065663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.065663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.435768 (E_RNA) where: Base-Base interactions energy: -476.002 where: short stacking energy: -191.984 Base-Backbone interact. energy: -1.231 local terms energy: -192.203168 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 12.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -668.604138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.604138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.626514 (E_RNA) where: Base-Base interactions energy: -474.299 where: short stacking energy: -187.570 Base-Backbone interact. energy: -1.741 local terms energy: -198.586706 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -684.253892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.253892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.109441 (E_RNA) where: Base-Base interactions energy: -498.291 where: short stacking energy: -187.106 Base-Backbone interact. energy: -1.592 local terms energy: -185.226478 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -871.797432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.797432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.730352 (E_RNA) where: Base-Base interactions energy: -624.856 where: short stacking energy: -239.781 Base-Backbone interact. energy: 0.180 local terms energy: -252.054515 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -844.913528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.913528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.066091 (E_RNA) where: Base-Base interactions energy: -598.928 where: short stacking energy: -237.352 Base-Backbone interact. energy: -0.606 local terms energy: -253.531929 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -64.682 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -834.015165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.015165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.105092 (E_RNA) where: Base-Base interactions energy: -591.653 where: short stacking energy: -225.832 Base-Backbone interact. energy: -2.609 local terms energy: -239.843140 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -64.769 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -839.919104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.919104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.952682 (E_RNA) where: Base-Base interactions energy: -600.263 where: short stacking energy: -252.645 Base-Backbone interact. energy: -1.597 local terms energy: -249.093179 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -74.424 Dist. restrs. and SS energy: 11.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -752.281327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.281327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.183650 (E_RNA) where: Base-Base interactions energy: -534.446 where: short stacking energy: -215.401 Base-Backbone interact. energy: -1.156 local terms energy: -220.582001 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -769.689422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.689422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.037881 (E_RNA) where: Base-Base interactions energy: -565.458 where: short stacking energy: -227.295 Base-Backbone interact. energy: 2.797 local terms energy: -212.376584 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -736.338941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.338941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.590580 (E_RNA) where: Base-Base interactions energy: -533.911 where: short stacking energy: -185.296 Base-Backbone interact. energy: 0.426 local terms energy: -203.105351 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -659.497363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.497363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.067515 (E_RNA) where: Base-Base interactions energy: -488.440 where: short stacking energy: -185.222 Base-Backbone interact. energy: 2.035 local terms energy: -177.663166 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -692.584471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.584471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.728085 (E_RNA) where: Base-Base interactions energy: -506.231 where: short stacking energy: -189.211 Base-Backbone interact. energy: -0.604 local terms energy: -186.893053 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -657.442367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.442367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.809323 (E_RNA) where: Base-Base interactions energy: -470.290 where: short stacking energy: -181.655 Base-Backbone interact. energy: -0.702 local terms energy: -192.817532 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -864.983215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.983215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.868694 (E_RNA) where: Base-Base interactions energy: -631.048 where: short stacking energy: -242.099 Base-Backbone interact. energy: -1.742 local terms energy: -237.078856 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -844.736017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.736017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.608981 (E_RNA) where: Base-Base interactions energy: -614.426 where: short stacking energy: -242.078 Base-Backbone interact. energy: -0.719 local terms energy: -238.463881 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -841.164716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.164716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.404812 (E_RNA) where: Base-Base interactions energy: -609.256 where: short stacking energy: -231.846 Base-Backbone interact. energy: -1.391 local terms energy: -231.758148 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -839.641691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.641691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.037749 (E_RNA) where: Base-Base interactions energy: -590.873 where: short stacking energy: -260.346 Base-Backbone interact. energy: -0.239 local terms energy: -263.925040 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: 15.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -759.049605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.049605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.646919 (E_RNA) where: Base-Base interactions energy: -533.702 where: short stacking energy: -211.568 Base-Backbone interact. energy: -0.133 local terms energy: -225.812075 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -740.728153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.728153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.033181 (E_RNA) where: Base-Base interactions energy: -535.707 where: short stacking energy: -209.875 Base-Backbone interact. energy: -1.102 local terms energy: -205.223404 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -745.031974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.031974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.525661 (E_RNA) where: Base-Base interactions energy: -530.487 where: short stacking energy: -204.730 Base-Backbone interact. energy: -0.906 local terms energy: -224.132691 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -669.987071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.987071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.324810 (E_RNA) where: Base-Base interactions energy: -497.749 where: short stacking energy: -190.218 Base-Backbone interact. energy: -0.018 local terms energy: -177.557921 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -678.571214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.571214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.028880 (E_RNA) where: Base-Base interactions energy: -492.521 where: short stacking energy: -193.028 Base-Backbone interact. energy: -1.560 local terms energy: -190.948119 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -635.575870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.575870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.907115 (E_RNA) where: Base-Base interactions energy: -452.037 where: short stacking energy: -186.155 Base-Backbone interact. energy: 5.369 local terms energy: -195.238664 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -868.024696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.024696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.128275 (E_RNA) where: Base-Base interactions energy: -612.679 where: short stacking energy: -233.020 Base-Backbone interact. energy: -0.530 local terms energy: -260.918527 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -850.118965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.118965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.843732 (E_RNA) where: Base-Base interactions energy: -611.937 where: short stacking energy: -241.209 Base-Backbone interact. energy: -0.452 local terms energy: -246.454090 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -68.740 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -855.640210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.640210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.350177 (E_RNA) where: Base-Base interactions energy: -611.634 where: short stacking energy: -236.997 Base-Backbone interact. energy: 0.998 local terms energy: -245.714667 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -840.473664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.473664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.598408 (E_RNA) where: Base-Base interactions energy: -606.106 where: short stacking energy: -241.022 Base-Backbone interact. energy: 0.112 local terms energy: -244.604668 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -70.627 Dist. restrs. and SS energy: 10.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -768.060591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.060591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.770113 (E_RNA) where: Base-Base interactions energy: -538.540 where: short stacking energy: -208.554 Base-Backbone interact. energy: -1.561 local terms energy: -231.668800 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -733.229688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.229688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.422147 (E_RNA) where: Base-Base interactions energy: -521.945 where: short stacking energy: -206.546 Base-Backbone interact. energy: -0.589 local terms energy: -212.888337 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -742.227517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.227517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.566911 (E_RNA) where: Base-Base interactions energy: -525.253 where: short stacking energy: -217.202 Base-Backbone interact. energy: -1.787 local terms energy: -228.527302 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: 13.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -675.406158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.406158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.638029 (E_RNA) where: Base-Base interactions energy: -486.173 where: short stacking energy: -204.941 Base-Backbone interact. energy: 0.412 local terms energy: -199.876340 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -54.290 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -674.595170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.595170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.178084 (E_RNA) where: Base-Base interactions energy: -489.086 where: short stacking energy: -194.534 Base-Backbone interact. energy: -0.670 local terms energy: -191.422191 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -658.512845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.512845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.149422 (E_RNA) where: Base-Base interactions energy: -489.541 where: short stacking energy: -181.862 Base-Backbone interact. energy: -0.982 local terms energy: -171.625857 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -868.207020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.207020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.287337 (E_RNA) where: Base-Base interactions energy: -615.613 where: short stacking energy: -248.266 Base-Backbone interact. energy: -0.374 local terms energy: -259.299853 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -70.959 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -844.625273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.625273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.713298 (E_RNA) where: Base-Base interactions energy: -609.253 where: short stacking energy: -235.888 Base-Backbone interact. energy: -0.878 local terms energy: -245.581570 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -69.222 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -834.211287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.211287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.333595 (E_RNA) where: Base-Base interactions energy: -595.053 where: short stacking energy: -229.538 Base-Backbone interact. energy: -1.118 local terms energy: -238.162049 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -820.533780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.533780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.562619 (E_RNA) where: Base-Base interactions energy: -586.507 where: short stacking energy: -251.245 Base-Backbone interact. energy: -1.610 local terms energy: -239.445631 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -743.904089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.904089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.574869 (E_RNA) where: Base-Base interactions energy: -529.194 where: short stacking energy: -212.821 Base-Backbone interact. energy: -0.921 local terms energy: -218.459482 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -755.216426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.216426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.653611 (E_RNA) where: Base-Base interactions energy: -545.578 where: short stacking energy: -222.341 Base-Backbone interact. energy: 0.829 local terms energy: -215.904477 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -62.041 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -699.512342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.512342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.569852 (E_RNA) where: Base-Base interactions energy: -506.777 where: short stacking energy: -197.461 Base-Backbone interact. energy: 4.610 local terms energy: -202.402817 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -671.174039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.174039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.332231 (E_RNA) where: Base-Base interactions energy: -502.538 where: short stacking energy: -194.656 Base-Backbone interact. energy: 4.380 local terms energy: -180.174217 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -642.977004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.977004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.233548 (E_RNA) where: Base-Base interactions energy: -462.714 where: short stacking energy: -181.049 Base-Backbone interact. energy: -3.654 local terms energy: -183.866011 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -640.947571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.947571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.236543 (E_RNA) where: Base-Base interactions energy: -450.196 where: short stacking energy: -178.914 Base-Backbone interact. energy: -0.392 local terms energy: -192.648624 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -869.148657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.148657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.418535 (E_RNA) where: Base-Base interactions energy: -618.602 where: short stacking energy: -257.729 Base-Backbone interact. energy: 0.930 local terms energy: -260.746331 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -852.505950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.505950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.219758 (E_RNA) where: Base-Base interactions energy: -603.678 where: short stacking energy: -240.849 Base-Backbone interact. energy: -0.590 local terms energy: -254.951095 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -74.953 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -832.771495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.771495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.279023 (E_RNA) where: Base-Base interactions energy: -588.677 where: short stacking energy: -241.456 Base-Backbone interact. energy: -0.314 local terms energy: -251.287669 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -810.086640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.086640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.911081 (E_RNA) where: Base-Base interactions energy: -590.751 where: short stacking energy: -225.744 Base-Backbone interact. energy: -1.079 local terms energy: -219.081148 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -781.168252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.168252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.645798 (E_RNA) where: Base-Base interactions energy: -559.646 where: short stacking energy: -234.099 Base-Backbone interact. energy: 2.125 local terms energy: -231.124444 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -743.142631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.142631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.928091 (E_RNA) where: Base-Base interactions energy: -539.508 where: short stacking energy: -215.242 Base-Backbone interact. energy: 1.153 local terms energy: -206.573102 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -689.783354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.783354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.872709 (E_RNA) where: Base-Base interactions energy: -490.738 where: short stacking energy: -196.622 Base-Backbone interact. energy: 0.635 local terms energy: -200.770067 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -680.795590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.795590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.825021 (E_RNA) where: Base-Base interactions energy: -489.064 where: short stacking energy: -196.951 Base-Backbone interact. energy: 0.954 local terms energy: -199.715110 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -646.985015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.985015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.985609 (E_RNA) where: Base-Base interactions energy: -467.974 where: short stacking energy: -178.741 Base-Backbone interact. energy: -1.595 local terms energy: -186.416247 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -613.165701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.165701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.069577 (E_RNA) where: Base-Base interactions energy: -459.873 where: short stacking energy: -183.475 Base-Backbone interact. energy: -0.222 local terms energy: -162.975025 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -873.673873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.673873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.585977 (E_RNA) where: Base-Base interactions energy: -612.381 where: short stacking energy: -239.025 Base-Backbone interact. energy: 0.265 local terms energy: -266.469838 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -70.510 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -854.125100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.125100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.657144 (E_RNA) where: Base-Base interactions energy: -616.208 where: short stacking energy: -240.603 Base-Backbone interact. energy: -0.854 local terms energy: -244.595075 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -70.946 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -847.885172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.885172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.296889 (E_RNA) where: Base-Base interactions energy: -614.605 where: short stacking energy: -252.882 Base-Backbone interact. energy: -1.662 local terms energy: -242.030023 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -817.738324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.738324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.335348 (E_RNA) where: Base-Base interactions energy: -587.065 where: short stacking energy: -234.256 Base-Backbone interact. energy: -0.993 local terms energy: -237.277642 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -65.640 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -805.161949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.161949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.800901 (E_RNA) where: Base-Base interactions energy: -605.765 where: short stacking energy: -221.922 Base-Backbone interact. energy: -0.338 local terms energy: -199.697433 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -716.154575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.154575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.273877 (E_RNA) where: Base-Base interactions energy: -512.638 where: short stacking energy: -199.975 Base-Backbone interact. energy: -1.466 local terms energy: -213.169923 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 11.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -746.272775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.272775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.052770 (E_RNA) where: Base-Base interactions energy: -539.878 where: short stacking energy: -210.999 Base-Backbone interact. energy: -0.975 local terms energy: -206.200136 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -656.923987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.923987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.681264 (E_RNA) where: Base-Base interactions energy: -472.614 where: short stacking energy: -188.643 Base-Backbone interact. energy: 1.077 local terms energy: -188.144525 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -643.421545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.421545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.973514 (E_RNA) where: Base-Base interactions energy: -458.530 where: short stacking energy: -175.409 Base-Backbone interact. energy: -0.972 local terms energy: -197.472486 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 13.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -612.055390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.055390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.964392 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -167.415 Base-Backbone interact. energy: 0.399 local terms energy: -174.713980 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -869.083750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.083750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.529506 (E_RNA) where: Base-Base interactions energy: -619.899 where: short stacking energy: -256.717 Base-Backbone interact. energy: 1.050 local terms energy: -256.680630 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -857.328945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.328945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.987702 (E_RNA) where: Base-Base interactions energy: -616.619 where: short stacking energy: -240.088 Base-Backbone interact. energy: -0.589 local terms energy: -249.779337 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -842.923431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.923431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.157859 (E_RNA) where: Base-Base interactions energy: -608.207 where: short stacking energy: -237.213 Base-Backbone interact. energy: -0.973 local terms energy: -239.978341 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -72.375 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -810.992568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.992568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.158089 (E_RNA) where: Base-Base interactions energy: -597.904 where: short stacking energy: -250.652 Base-Backbone interact. energy: -0.584 local terms energy: -220.670500 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -67.221 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -736.012849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.012849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.864310 (E_RNA) where: Base-Base interactions energy: -521.898 where: short stacking energy: -212.442 Base-Backbone interact. energy: -1.147 local terms energy: -218.818978 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -772.225538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.225538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.877070 (E_RNA) where: Base-Base interactions energy: -560.209 where: short stacking energy: -221.265 Base-Backbone interact. energy: 0.912 local terms energy: -215.580393 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -737.734284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.734284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.341910 (E_RNA) where: Base-Base interactions energy: -529.534 where: short stacking energy: -216.319 Base-Backbone interact. energy: -0.436 local terms energy: -212.372184 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -652.469988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.469988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.800457 (E_RNA) where: Base-Base interactions energy: -478.868 where: short stacking energy: -193.723 Base-Backbone interact. energy: 2.456 local terms energy: -187.388597 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 11.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -645.963392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.963392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.125363 (E_RNA) where: Base-Base interactions energy: -482.177 where: short stacking energy: -184.145 Base-Backbone interact. energy: -1.484 local terms energy: -173.464181 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 11.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -647.805382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.805382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.143366 (E_RNA) where: Base-Base interactions energy: -454.840 where: short stacking energy: -172.127 Base-Backbone interact. energy: -1.344 local terms energy: -205.959129 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 14.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -865.147506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.147506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.871807 (E_RNA) where: Base-Base interactions energy: -614.978 where: short stacking energy: -238.821 Base-Backbone interact. energy: -0.443 local terms energy: -263.450254 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -65.791 Dist. restrs. and SS energy: 13.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -861.068178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.068178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.073344 (E_RNA) where: Base-Base interactions energy: -607.669 where: short stacking energy: -234.354 Base-Backbone interact. energy: -0.580 local terms energy: -258.824405 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -73.168 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -847.914322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.914322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.292893 (E_RNA) where: Base-Base interactions energy: -603.608 where: short stacking energy: -241.171 Base-Backbone interact. energy: -0.597 local terms energy: -249.088167 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -819.859000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.859000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.819383 (E_RNA) where: Base-Base interactions energy: -590.295 where: short stacking energy: -240.160 Base-Backbone interact. energy: 0.125 local terms energy: -238.649270 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -70.802 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -753.587084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.587084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.906519 (E_RNA) where: Base-Base interactions energy: -523.158 where: short stacking energy: -197.510 Base-Backbone interact. energy: -0.960 local terms energy: -230.788201 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -778.817600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.817600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.318662 (E_RNA) where: Base-Base interactions energy: -553.918 where: short stacking energy: -201.046 Base-Backbone interact. energy: -0.577 local terms energy: -224.823022 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -731.666089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.666089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.006976 (E_RNA) where: Base-Base interactions energy: -519.075 where: short stacking energy: -190.331 Base-Backbone interact. energy: -1.144 local terms energy: -213.788227 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -687.759704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.759704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.997740 (E_RNA) where: Base-Base interactions energy: -494.097 where: short stacking energy: -200.438 Base-Backbone interact. energy: -0.620 local terms energy: -199.280241 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -654.890171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.890171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.097231 (E_RNA) where: Base-Base interactions energy: -477.663 where: short stacking energy: -188.060 Base-Backbone interact. energy: 0.454 local terms energy: -178.887936 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -627.962964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.962964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.533245 (E_RNA) where: Base-Base interactions energy: -462.404 where: short stacking energy: -181.169 Base-Backbone interact. energy: 0.038 local terms energy: -174.167203 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -859.763801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.763801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.856694 (E_RNA) where: Base-Base interactions energy: -612.752 where: short stacking energy: -253.655 Base-Backbone interact. energy: -0.307 local terms energy: -257.797639 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -70.196 Dist. restrs. and SS energy: 11.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -845.220400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.220400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.423390 (E_RNA) where: Base-Base interactions energy: -604.505 where: short stacking energy: -228.455 Base-Backbone interact. energy: -0.598 local terms energy: -246.319685 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -847.279793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.279793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.580721 (E_RNA) where: Base-Base interactions energy: -608.772 where: short stacking energy: -239.582 Base-Backbone interact. energy: 0.240 local terms energy: -245.049183 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -817.738254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.738254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.966436 (E_RNA) where: Base-Base interactions energy: -583.835 where: short stacking energy: -251.404 Base-Backbone interact. energy: 1.513 local terms energy: -241.643793 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -70.162 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -788.073201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.073201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.637393 (E_RNA) where: Base-Base interactions energy: -557.938 where: short stacking energy: -211.582 Base-Backbone interact. energy: -1.009 local terms energy: -229.691226 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -793.145789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.145789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.618086 (E_RNA) where: Base-Base interactions energy: -584.363 where: short stacking energy: -223.417 Base-Backbone interact. energy: -1.540 local terms energy: -207.715080 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -63.314 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -734.794307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.794307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.833060 (E_RNA) where: Base-Base interactions energy: -534.072 where: short stacking energy: -209.793 Base-Backbone interact. energy: -3.589 local terms energy: -201.171925 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -674.552959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.552959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.694456 (E_RNA) where: Base-Base interactions energy: -485.804 where: short stacking energy: -179.661 Base-Backbone interact. energy: 2.068 local terms energy: -197.957908 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -636.378191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.378191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.613068 (E_RNA) where: Base-Base interactions energy: -454.159 where: short stacking energy: -185.767 Base-Backbone interact. energy: -1.007 local terms energy: -185.447054 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -662.595027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.595027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.902285 (E_RNA) where: Base-Base interactions energy: -483.520 where: short stacking energy: -185.903 Base-Backbone interact. energy: 0.274 local terms energy: -180.656485 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -847.627501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.627501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.147744 (E_RNA) where: Base-Base interactions energy: -604.327 where: short stacking energy: -243.876 Base-Backbone interact. energy: -0.835 local terms energy: -255.985948 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: 13.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -855.763990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.763990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.582303 (E_RNA) where: Base-Base interactions energy: -609.765 where: short stacking energy: -250.375 Base-Backbone interact. energy: -0.385 local terms energy: -252.432029 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -835.504488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.504488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.709160 (E_RNA) where: Base-Base interactions energy: -596.398 where: short stacking energy: -232.066 Base-Backbone interact. energy: -1.146 local terms energy: -244.165425 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -807.717766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.717766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.112959 (E_RNA) where: Base-Base interactions energy: -574.477 where: short stacking energy: -233.612 Base-Backbone interact. energy: 1.912 local terms energy: -243.548342 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -759.156181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.156181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.636853 (E_RNA) where: Base-Base interactions energy: -541.844 where: short stacking energy: -206.287 Base-Backbone interact. energy: 0.712 local terms energy: -218.504984 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -58.109 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -798.324860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.324860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.201428 (E_RNA) where: Base-Base interactions energy: -570.416 where: short stacking energy: -223.377 Base-Backbone interact. energy: 0.297 local terms energy: -229.082307 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -744.196485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.196485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.235994 (E_RNA) where: Base-Base interactions energy: -529.338 where: short stacking energy: -202.076 Base-Backbone interact. energy: -1.329 local terms energy: -214.569506 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -678.688756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.688756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.397602 (E_RNA) where: Base-Base interactions energy: -484.211 where: short stacking energy: -179.002 Base-Backbone interact. energy: 0.372 local terms energy: -197.557635 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -672.826141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.826141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.389321 (E_RNA) where: Base-Base interactions energy: -468.093 where: short stacking energy: -176.742 Base-Backbone interact. energy: 8.692 local terms energy: -216.987826 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -645.849160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.849160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.064482 (E_RNA) where: Base-Base interactions energy: -465.618 where: short stacking energy: -179.587 Base-Backbone interact. energy: -0.978 local terms energy: -191.468015 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -834.354808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.354808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.487549 (E_RNA) where: Base-Base interactions energy: -593.941 where: short stacking energy: -250.650 Base-Backbone interact. energy: 3.304 local terms energy: -256.851263 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -68.983 Dist. restrs. and SS energy: 13.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -844.952452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.952452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.557780 (E_RNA) where: Base-Base interactions energy: -601.805 where: short stacking energy: -244.130 Base-Backbone interact. energy: -0.474 local terms energy: -250.278080 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -851.377787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.377787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.967618 (E_RNA) where: Base-Base interactions energy: -612.436 where: short stacking energy: -237.934 Base-Backbone interact. energy: -1.648 local terms energy: -245.883864 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -792.917811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.917811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.887192 (E_RNA) where: Base-Base interactions energy: -558.970 where: short stacking energy: -222.986 Base-Backbone interact. energy: -1.240 local terms energy: -239.676780 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -64.184 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -787.881426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.881426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.648298 (E_RNA) where: Base-Base interactions energy: -559.256 where: short stacking energy: -222.794 Base-Backbone interact. energy: 0.423 local terms energy: -229.815668 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -758.069436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.069436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.759391 (E_RNA) where: Base-Base interactions energy: -555.787 where: short stacking energy: -208.564 Base-Backbone interact. energy: -1.975 local terms energy: -200.997816 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -723.095324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.095324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.824139 (E_RNA) where: Base-Base interactions energy: -515.633 where: short stacking energy: -205.519 Base-Backbone interact. energy: -0.544 local terms energy: -211.646746 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -665.638888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.638888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.557517 (E_RNA) where: Base-Base interactions energy: -471.211 where: short stacking energy: -167.294 Base-Backbone interact. energy: 0.167 local terms energy: -204.514073 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 9.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -686.371629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.371629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.884035 (E_RNA) where: Base-Base interactions energy: -496.719 where: short stacking energy: -197.362 Base-Backbone interact. energy: 1.060 local terms energy: -194.225498 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -667.546551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.546551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.766116 (E_RNA) where: Base-Base interactions energy: -492.901 where: short stacking energy: -185.264 Base-Backbone interact. energy: -1.903 local terms energy: -181.962731 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -832.718624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.718624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.662231 (E_RNA) where: Base-Base interactions energy: -578.356 where: short stacking energy: -239.325 Base-Backbone interact. energy: -0.907 local terms energy: -266.399366 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -76.499 Dist. restrs. and SS energy: 12.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -877.711808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.711808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.290694 (E_RNA) where: Base-Base interactions energy: -623.690 where: short stacking energy: -262.544 Base-Backbone interact. energy: -0.309 local terms energy: -259.290966 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -848.126532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.126532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.430054 (E_RNA) where: Base-Base interactions energy: -600.688 where: short stacking energy: -224.295 Base-Backbone interact. energy: -1.997 local terms energy: -250.745522 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -802.771517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.771517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.134192 (E_RNA) where: Base-Base interactions energy: -580.778 where: short stacking energy: -237.426 Base-Backbone interact. energy: 0.271 local terms energy: -231.627786 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 9.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -782.644639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.644639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.230218 (E_RNA) where: Base-Base interactions energy: -554.449 where: short stacking energy: -213.186 Base-Backbone interact. energy: -0.891 local terms energy: -227.890363 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -752.531777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.531777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.048730 (E_RNA) where: Base-Base interactions energy: -546.255 where: short stacking energy: -212.455 Base-Backbone interact. energy: -0.232 local terms energy: -206.561058 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -688.189090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.189090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.713585 (E_RNA) where: Base-Base interactions energy: -484.444 where: short stacking energy: -183.154 Base-Backbone interact. energy: -0.350 local terms energy: -206.919491 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -672.253262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.253262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.290070 (E_RNA) where: Base-Base interactions energy: -480.487 where: short stacking energy: -189.120 Base-Backbone interact. energy: -0.414 local terms energy: -200.389095 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -656.269198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.269198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.386941 (E_RNA) where: Base-Base interactions energy: -462.168 where: short stacking energy: -179.317 Base-Backbone interact. energy: -0.793 local terms energy: -198.426538 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -687.233979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.233979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.782822 (E_RNA) where: Base-Base interactions energy: -510.638 where: short stacking energy: -199.262 Base-Backbone interact. energy: -0.818 local terms energy: -184.326969 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -54.807 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -866.004209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.004209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.768333 (E_RNA) where: Base-Base interactions energy: -622.771 where: short stacking energy: -258.458 Base-Backbone interact. energy: 0.560 local terms energy: -253.557305 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -834.124578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.124578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.817030 (E_RNA) where: Base-Base interactions energy: -585.630 where: short stacking energy: -244.953 Base-Backbone interact. energy: -0.682 local terms energy: -258.504909 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -71.194 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -825.264917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.264917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.340750 (E_RNA) where: Base-Base interactions energy: -588.981 where: short stacking energy: -230.792 Base-Backbone interact. energy: 0.981 local terms energy: -245.341109 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -65.864 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -823.331613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.331613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.169448 (E_RNA) where: Base-Base interactions energy: -597.540 where: short stacking energy: -240.952 Base-Backbone interact. energy: -0.633 local terms energy: -233.996394 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -74.859 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -782.975431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.975431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.703003 (E_RNA) where: Base-Base interactions energy: -549.963 where: short stacking energy: -221.732 Base-Backbone interact. energy: 0.900 local terms energy: -234.639794 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -63.978 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -745.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.099852 (E_RNA) where: Base-Base interactions energy: -530.029 where: short stacking energy: -218.825 Base-Backbone interact. energy: 0.318 local terms energy: -217.389549 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -699.940651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.940651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.534234 (E_RNA) where: Base-Base interactions energy: -506.827 where: short stacking energy: -182.918 Base-Backbone interact. energy: 0.006 local terms energy: -198.713736 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -684.475512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.475512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.368932 (E_RNA) where: Base-Base interactions energy: -483.283 where: short stacking energy: -202.765 Base-Backbone interact. energy: -0.945 local terms energy: -208.141248 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -57.175 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -710.739470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.739470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.232350 (E_RNA) where: Base-Base interactions energy: -520.121 where: short stacking energy: -204.242 Base-Backbone interact. energy: 0.007 local terms energy: -197.117371 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -669.077602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.077602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.283484 (E_RNA) where: Base-Base interactions energy: -472.514 where: short stacking energy: -198.046 Base-Backbone interact. energy: -0.430 local terms energy: -199.339953 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -871.720373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.720373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.383987 (E_RNA) where: Base-Base interactions energy: -628.483 where: short stacking energy: -263.192 Base-Backbone interact. energy: -1.163 local terms energy: -256.738281 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: 14.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -812.930671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.930671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.586667 (E_RNA) where: Base-Base interactions energy: -578.635 where: short stacking energy: -239.199 Base-Backbone interact. energy: -0.794 local terms energy: -244.157560 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -813.505496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.505496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.793159 (E_RNA) where: Base-Base interactions energy: -567.930 where: short stacking energy: -234.932 Base-Backbone interact. energy: -1.607 local terms energy: -253.255979 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -73.674 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -833.626442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.626442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.241807 (E_RNA) where: Base-Base interactions energy: -586.434 where: short stacking energy: -240.376 Base-Backbone interact. energy: 1.844 local terms energy: -259.651687 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: 10.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -772.188124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.188124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.212178 (E_RNA) where: Base-Base interactions energy: -558.393 where: short stacking energy: -212.724 Base-Backbone interact. energy: 1.316 local terms energy: -216.134890 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -709.372145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.372145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.115622 (E_RNA) where: Base-Base interactions energy: -512.447 where: short stacking energy: -212.897 Base-Backbone interact. energy: -1.012 local terms energy: -203.657059 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -730.533965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.533965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.896897 (E_RNA) where: Base-Base interactions energy: -532.463 where: short stacking energy: -203.398 Base-Backbone interact. energy: 3.245 local terms energy: -201.679482 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -679.383906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.383906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.139225 (E_RNA) where: Base-Base interactions energy: -479.761 where: short stacking energy: -190.015 Base-Backbone interact. energy: -2.337 local terms energy: -205.041621 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -54.384 Dist. restrs. and SS energy: 7.755 (S_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: 285 Temperature: 1.300000 Total energy: -680.539476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.539476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.021197 (E_RNA) where: Base-Base interactions energy: -473.256 where: short stacking energy: -188.274 Base-Backbone interact. energy: -0.738 local terms energy: -215.026899 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -639.015288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.015288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.777893 (E_RNA) where: Base-Base interactions energy: -456.783 where: short stacking energy: -177.545 Base-Backbone interact. energy: -1.961 local terms energy: -184.034249 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -877.891986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.891986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.927442 (E_RNA) where: Base-Base interactions energy: -621.870 where: short stacking energy: -261.310 Base-Backbone interact. energy: 2.219 local terms energy: -272.276736 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -74.036 Dist. restrs. and SS energy: 14.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -811.406270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.406270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.791352 (E_RNA) where: Base-Base interactions energy: -565.699 where: short stacking energy: -229.569 Base-Backbone interact. energy: -0.912 local terms energy: -254.180245 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 9.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -823.222523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.222523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.117833 (E_RNA) where: Base-Base interactions energy: -582.262 where: short stacking energy: -235.547 Base-Backbone interact. energy: -1.516 local terms energy: -250.340026 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: 10.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -829.149637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.149637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.885017 (E_RNA) where: Base-Base interactions energy: -576.124 where: short stacking energy: -243.557 Base-Backbone interact. energy: -1.158 local terms energy: -261.602917 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -753.282108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.282108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.513113 (E_RNA) where: Base-Base interactions energy: -546.577 where: short stacking energy: -207.103 Base-Backbone interact. energy: -0.513 local terms energy: -206.423847 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -727.960826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.960826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.541473 (E_RNA) where: Base-Base interactions energy: -528.727 where: short stacking energy: -211.197 Base-Backbone interact. energy: -1.198 local terms energy: -205.615884 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -719.942751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.942751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.763465 (E_RNA) where: Base-Base interactions energy: -525.644 where: short stacking energy: -208.056 Base-Backbone interact. energy: -1.264 local terms energy: -196.855844 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -681.101959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.101959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.223976 (E_RNA) where: Base-Base interactions energy: -482.500 where: short stacking energy: -190.842 Base-Backbone interact. energy: -1.374 local terms energy: -206.350460 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -664.695576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.695576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.637935 (E_RNA) where: Base-Base interactions energy: -462.473 where: short stacking energy: -189.132 Base-Backbone interact. energy: -0.674 local terms energy: -203.490218 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -617.965820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.965820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.343166 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -181.375 Base-Backbone interact. energy: -0.777 local terms energy: -192.688485 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -875.898047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.898047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.692909 (E_RNA) where: Base-Base interactions energy: -622.658 where: short stacking energy: -269.783 Base-Backbone interact. energy: -0.596 local terms energy: -264.439313 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -76.965 Dist. restrs. and SS energy: 11.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -829.753603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.753603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.832482 (E_RNA) where: Base-Base interactions energy: -580.944 where: short stacking energy: -236.421 Base-Backbone interact. energy: -0.795 local terms energy: -257.093483 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -803.242671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.242671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.042779 (E_RNA) where: Base-Base interactions energy: -567.717 where: short stacking energy: -229.241 Base-Backbone interact. energy: 0.035 local terms energy: -241.360460 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -824.761707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.761707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.518201 (E_RNA) where: Base-Base interactions energy: -595.366 where: short stacking energy: -248.109 Base-Backbone interact. energy: -1.573 local terms energy: -238.579822 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -71.927 Dist. restrs. and SS energy: 10.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -766.196179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.196179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.804416 (E_RNA) where: Base-Base interactions energy: -542.362 where: short stacking energy: -214.964 Base-Backbone interact. energy: 0.314 local terms energy: -224.756278 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -713.717405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.717405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.389415 (E_RNA) where: Base-Base interactions energy: -512.756 where: short stacking energy: -209.527 Base-Backbone interact. energy: -1.840 local terms energy: -207.793311 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -714.194740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.194740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.162935 (E_RNA) where: Base-Base interactions energy: -498.424 where: short stacking energy: -184.368 Base-Backbone interact. energy: -0.197 local terms energy: -216.541426 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -734.367499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.367499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.137844 (E_RNA) where: Base-Base interactions energy: -512.290 where: short stacking energy: -200.557 Base-Backbone interact. energy: -2.052 local terms energy: -228.795675 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -664.397932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.397932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.761909 (E_RNA) where: Base-Base interactions energy: -466.838 where: short stacking energy: -186.220 Base-Backbone interact. energy: 3.303 local terms energy: -208.226982 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -611.840185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.840185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.171503 (E_RNA) where: Base-Base interactions energy: -448.555 where: short stacking energy: -181.885 Base-Backbone interact. energy: 1.475 local terms energy: -183.091344 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 18.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -873.619867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.619867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.050100 (E_RNA) where: Base-Base interactions energy: -622.206 where: short stacking energy: -261.181 Base-Backbone interact. energy: -0.528 local terms energy: -260.315980 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -72.962 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -821.625004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.625004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.606658 (E_RNA) where: Base-Base interactions energy: -591.280 where: short stacking energy: -241.625 Base-Backbone interact. energy: -1.045 local terms energy: -240.281433 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 10.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -846.554681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.554681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.256158 (E_RNA) where: Base-Base interactions energy: -605.364 where: short stacking energy: -247.386 Base-Backbone interact. energy: -1.034 local terms energy: -252.858312 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: 12.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -812.702643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.702643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.732824 (E_RNA) where: Base-Base interactions energy: -578.841 where: short stacking energy: -225.773 Base-Backbone interact. energy: 2.381 local terms energy: -244.272325 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -756.494300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.494300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.545477 (E_RNA) where: Base-Base interactions energy: -534.535 where: short stacking energy: -195.641 Base-Backbone interact. energy: -2.693 local terms energy: -220.317403 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -716.478865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.478865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.793522 (E_RNA) where: Base-Base interactions energy: -512.073 where: short stacking energy: -223.677 Base-Backbone interact. energy: 0.024 local terms energy: -213.744970 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -727.076822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.076822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.918430 (E_RNA) where: Base-Base interactions energy: -509.048 where: short stacking energy: -209.262 Base-Backbone interact. energy: -0.730 local terms energy: -222.140030 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -702.784713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.784713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.682652 (E_RNA) where: Base-Base interactions energy: -504.882 where: short stacking energy: -187.091 Base-Backbone interact. energy: -0.402 local terms energy: -198.399222 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -697.238210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.238210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.533505 (E_RNA) where: Base-Base interactions energy: -490.575 where: short stacking energy: -192.832 Base-Backbone interact. energy: 2.407 local terms energy: -214.365446 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -603.090234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.872124 (E_RNA) where: Base-Base interactions energy: -431.433 where: short stacking energy: -149.582 Base-Backbone interact. energy: -1.291 local terms energy: -177.148369 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -882.308002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.308002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.315968 (E_RNA) where: Base-Base interactions energy: -629.408 where: short stacking energy: -270.456 Base-Backbone interact. energy: -2.328 local terms energy: -261.579593 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -75.594 Dist. restrs. and SS energy: 11.008 (S_DIST_RNA) chem. 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: -860.524054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.524054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.367935 (E_RNA) where: Base-Base interactions energy: -621.684 where: short stacking energy: -253.265 Base-Backbone interact. energy: 0.244 local terms energy: -249.928508 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -72.498 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -817.198907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.198907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.448394 (E_RNA) where: Base-Base interactions energy: -574.901 where: short stacking energy: -230.907 Base-Backbone interact. energy: 1.418 local terms energy: -249.965000 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -825.545184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.545184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.434987 (E_RNA) where: Base-Base interactions energy: -594.389 where: short stacking energy: -241.054 Base-Backbone interact. energy: -0.237 local terms energy: -237.809230 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -765.297503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.297503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.463653 (E_RNA) where: Base-Base interactions energy: -535.182 where: short stacking energy: -206.957 Base-Backbone interact. energy: -1.072 local terms energy: -231.209633 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -734.512631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.512631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.100206 (E_RNA) where: Base-Base interactions energy: -523.981 where: short stacking energy: -210.491 Base-Backbone interact. energy: -0.479 local terms energy: -217.640659 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -714.225428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.225428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.425772 (E_RNA) where: Base-Base interactions energy: -516.778 where: short stacking energy: -209.597 Base-Backbone interact. energy: 0.176 local terms energy: -216.823452 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -55.863 Dist. restrs. and SS energy: 19.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -706.551981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.551981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.395883 (E_RNA) where: Base-Base interactions energy: -506.651 where: short stacking energy: -196.985 Base-Backbone interact. energy: 1.792 local terms energy: -207.537150 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -677.346761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.346761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.444452 (E_RNA) where: Base-Base interactions energy: -496.926 where: short stacking energy: -193.192 Base-Backbone interact. energy: 4.443 local terms energy: -189.960855 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -633.626010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.626010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.630371 (E_RNA) where: Base-Base interactions energy: -447.332 where: short stacking energy: -176.961 Base-Backbone interact. energy: 0.201 local terms energy: -198.499256 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 12.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -865.553835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.553835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.174192 (E_RNA) where: Base-Base interactions energy: -621.986 where: short stacking energy: -267.019 Base-Backbone interact. energy: -0.926 local terms energy: -251.262904 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -81.337 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -862.408451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.408451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.979117 (E_RNA) where: Base-Base interactions energy: -600.842 where: short stacking energy: -259.392 Base-Backbone interact. energy: -0.597 local terms energy: -269.539914 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -77.173 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -813.913061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.913061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.440304 (E_RNA) where: Base-Base interactions energy: -584.397 where: short stacking energy: -232.996 Base-Backbone interact. energy: -1.267 local terms energy: -235.776035 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -63.716 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -784.961488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.961488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.179195 (E_RNA) where: Base-Base interactions energy: -570.460 where: short stacking energy: -225.715 Base-Backbone interact. energy: -0.831 local terms energy: -220.888349 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -763.878036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.878036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.937455 (E_RNA) where: Base-Base interactions energy: -552.992 where: short stacking energy: -210.503 Base-Backbone interact. energy: -0.910 local terms energy: -213.035774 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -699.429956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.429956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.389528 (E_RNA) where: Base-Base interactions energy: -493.512 where: short stacking energy: -202.690 Base-Backbone interact. energy: -0.512 local terms energy: -209.365944 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -58.931 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -717.409401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.409401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.560735 (E_RNA) where: Base-Base interactions energy: -530.908 where: short stacking energy: -203.931 Base-Backbone interact. energy: -0.474 local terms energy: -187.178538 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -708.950209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.950209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.180361 (E_RNA) where: Base-Base interactions energy: -532.414 where: short stacking energy: -210.607 Base-Backbone interact. energy: 0.173 local terms energy: -201.939462 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -59.691 Dist. restrs. and SS energy: 25.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -689.107022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.107022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.276690 (E_RNA) where: Base-Base interactions energy: -515.273 where: short stacking energy: -212.867 Base-Backbone interact. energy: 2.034 local terms energy: -183.037624 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -627.534967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.534967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.942856 (E_RNA) where: Base-Base interactions energy: -458.071 where: short stacking energy: -180.288 Base-Backbone interact. energy: -0.909 local terms energy: -182.962584 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 14.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -857.955420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.955420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.242958 (E_RNA) where: Base-Base interactions energy: -613.351 where: short stacking energy: -243.634 Base-Backbone interact. energy: -0.558 local terms energy: -253.334211 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -831.872785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.872785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.999991 (E_RNA) where: Base-Base interactions energy: -576.881 where: short stacking energy: -232.482 Base-Backbone interact. energy: -0.762 local terms energy: -259.356741 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -846.569038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.569038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.344185 (E_RNA) where: Base-Base interactions energy: -615.488 where: short stacking energy: -257.708 Base-Backbone interact. energy: 2.579 local terms energy: -243.435342 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -77.806 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -812.241189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.241189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.401743 (E_RNA) where: Base-Base interactions energy: -587.815 where: short stacking energy: -231.080 Base-Backbone interact. energy: 0.762 local terms energy: -233.348410 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -784.467270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.467270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.241173 (E_RNA) where: Base-Base interactions energy: -551.593 where: short stacking energy: -220.432 Base-Backbone interact. energy: -1.483 local terms energy: -237.165303 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -708.704698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.704698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.296095 (E_RNA) where: Base-Base interactions energy: -496.596 where: short stacking energy: -193.680 Base-Backbone interact. energy: -0.232 local terms energy: -215.468027 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -729.551763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.551763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.056333 (E_RNA) where: Base-Base interactions energy: -525.526 where: short stacking energy: -196.627 Base-Backbone interact. energy: -0.033 local terms energy: -204.497943 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -722.817777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.817777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.634042 (E_RNA) where: Base-Base interactions energy: -545.154 where: short stacking energy: -226.729 Base-Backbone interact. energy: -1.126 local terms energy: -205.353413 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 28.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -709.938450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.938450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.078635 (E_RNA) where: Base-Base interactions energy: -510.770 where: short stacking energy: -196.978 Base-Backbone interact. energy: -1.168 local terms energy: -203.140061 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -55.436 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -666.304738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.304738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.772451 (E_RNA) where: Base-Base interactions energy: -483.702 where: short stacking energy: -195.106 Base-Backbone interact. energy: -1.292 local terms energy: -188.779321 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -856.351144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.351144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.432129 (E_RNA) where: Base-Base interactions energy: -610.551 where: short stacking energy: -244.338 Base-Backbone interact. energy: -1.690 local terms energy: -252.191329 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -836.603610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.603610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.812496 (E_RNA) where: Base-Base interactions energy: -594.960 where: short stacking energy: -233.040 Base-Backbone interact. energy: -0.741 local terms energy: -249.111155 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -836.995004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.995004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.508848 (E_RNA) where: Base-Base interactions energy: -595.500 where: short stacking energy: -235.755 Base-Backbone interact. energy: -0.573 local terms energy: -249.436393 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -69.663 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -817.411939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.411939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.562103 (E_RNA) where: Base-Base interactions energy: -596.761 where: short stacking energy: -240.743 Base-Backbone interact. energy: -0.159 local terms energy: -230.641903 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -731.743809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.743809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.773243 (E_RNA) where: Base-Base interactions energy: -523.199 where: short stacking energy: -212.549 Base-Backbone interact. energy: 1.515 local terms energy: -215.089370 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -736.056368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.056368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.293806 (E_RNA) where: Base-Base interactions energy: -528.415 where: short stacking energy: -210.862 Base-Backbone interact. energy: -0.230 local terms energy: -212.648383 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -726.715980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.715980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.187487 (E_RNA) where: Base-Base interactions energy: -520.378 where: short stacking energy: -193.803 Base-Backbone interact. energy: -0.885 local terms energy: -211.925070 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -726.126559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.126559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.522283 (E_RNA) where: Base-Base interactions energy: -539.769 where: short stacking energy: -217.182 Base-Backbone interact. energy: -0.862 local terms energy: -208.891045 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 23.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -646.671847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.671847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.962096 (E_RNA) where: Base-Base interactions energy: -466.801 where: short stacking energy: -183.602 Base-Backbone interact. energy: -1.162 local terms energy: -187.998858 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -644.307604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.307604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.783725 (E_RNA) where: Base-Base interactions energy: -472.190 where: short stacking energy: -183.983 Base-Backbone interact. energy: -0.202 local terms energy: -180.391694 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -873.975417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.975417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.775494 (E_RNA) where: Base-Base interactions energy: -629.464 where: short stacking energy: -246.068 Base-Backbone interact. energy: -0.241 local terms energy: -255.069641 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -80.287 Dist. restrs. and SS energy: 10.800 (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: 293 Temperature: 0.950000 Total energy: -850.499961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.499961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.096783 (E_RNA) where: Base-Base interactions energy: -609.877 where: short stacking energy: -259.010 Base-Backbone interact. energy: -0.671 local terms energy: -250.548785 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -77.619 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -831.977489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.977489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.555239 (E_RNA) where: Base-Base interactions energy: -587.568 where: short stacking energy: -257.180 Base-Backbone interact. energy: -0.532 local terms energy: -255.455023 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -73.058 Dist. restrs. and SS energy: 11.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -814.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.931696 (E_RNA) where: Base-Base interactions energy: -600.449 where: short stacking energy: -252.344 Base-Backbone interact. energy: 1.817 local terms energy: -231.299133 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: 15.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -747.411909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.411909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.677007 (E_RNA) where: Base-Base interactions energy: -529.827 where: short stacking energy: -223.482 Base-Backbone interact. energy: 0.750 local terms energy: -222.600498 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -728.112188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.112188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.231334 (E_RNA) where: Base-Base interactions energy: -517.550 where: short stacking energy: -201.212 Base-Backbone interact. energy: -0.393 local terms energy: -221.288957 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 11.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -720.279836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.279836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.116658 (E_RNA) where: Base-Base interactions energy: -514.411 where: short stacking energy: -192.719 Base-Backbone interact. energy: 3.845 local terms energy: -213.551090 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -713.362642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.362642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.055810 (E_RNA) where: Base-Base interactions energy: -519.339 where: short stacking energy: -214.618 Base-Backbone interact. energy: 0.418 local terms energy: -208.135230 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 13.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -645.940946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.940946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.373733 (E_RNA) where: Base-Base interactions energy: -447.765 where: short stacking energy: -165.547 Base-Backbone interact. energy: -2.223 local terms energy: -200.385703 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -670.374223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.374223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.880993 (E_RNA) where: Base-Base interactions energy: -484.057 where: short stacking energy: -176.897 Base-Backbone interact. energy: 1.701 local terms energy: -196.525043 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -873.464681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.464681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.961320 (E_RNA) where: Base-Base interactions energy: -627.716 where: short stacking energy: -267.256 Base-Backbone interact. energy: 0.169 local terms energy: -257.414370 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -850.403340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.403340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.172262 (E_RNA) where: Base-Base interactions energy: -606.571 where: short stacking energy: -233.274 Base-Backbone interact. energy: -0.656 local terms energy: -250.945199 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -75.690 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -830.532116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.532116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.077589 (E_RNA) where: Base-Base interactions energy: -603.005 where: short stacking energy: -252.456 Base-Backbone interact. energy: -0.786 local terms energy: -242.286634 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -73.146 Dist. restrs. and SS energy: 15.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -834.317586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.317586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.045058 (E_RNA) where: Base-Base interactions energy: -595.845 where: short stacking energy: -257.625 Base-Backbone interact. energy: -0.998 local terms energy: -251.201878 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -72.560 Dist. restrs. and SS energy: 13.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -725.819656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.819656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.532444 (E_RNA) where: Base-Base interactions energy: -510.137 where: short stacking energy: -202.133 Base-Backbone interact. energy: -0.536 local terms energy: -216.859345 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -741.209357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.209357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.432348 (E_RNA) where: Base-Base interactions energy: -545.522 where: short stacking energy: -214.304 Base-Backbone interact. energy: 1.450 local terms energy: -205.359734 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -715.836236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.836236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.815503 (E_RNA) where: Base-Base interactions energy: -515.297 where: short stacking energy: -221.754 Base-Backbone interact. energy: -0.593 local terms energy: -210.925277 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -721.202378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.202378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.822821 (E_RNA) where: Base-Base interactions energy: -527.021 where: short stacking energy: -191.825 Base-Backbone interact. energy: 1.742 local terms energy: -196.543753 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -698.425901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.425901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.988478 (E_RNA) where: Base-Base interactions energy: -507.024 where: short stacking energy: -197.674 Base-Backbone interact. energy: -1.531 local terms energy: -199.433421 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -651.226080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.226080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.477975 (E_RNA) where: Base-Base interactions energy: -487.125 where: short stacking energy: -194.470 Base-Backbone interact. energy: -0.104 local terms energy: -167.249279 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -871.479571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.479571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.861581 (E_RNA) where: Base-Base interactions energy: -614.145 where: short stacking energy: -262.169 Base-Backbone interact. energy: -1.547 local terms energy: -265.169195 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: 9.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -852.343190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.343190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.537123 (E_RNA) where: Base-Base interactions energy: -614.719 where: short stacking energy: -250.263 Base-Backbone interact. energy: 0.589 local terms energy: -254.406750 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -71.785 Dist. restrs. and SS energy: 16.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -840.728385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.728385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.961380 (E_RNA) where: Base-Base interactions energy: -599.560 where: short stacking energy: -247.816 Base-Backbone interact. energy: -0.672 local terms energy: -255.728826 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -69.118 Dist. restrs. and SS energy: 15.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -835.322233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.322233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.927723 (E_RNA) where: Base-Base interactions energy: -596.995 where: short stacking energy: -250.807 Base-Backbone interact. energy: 6.134 local terms energy: -250.067452 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -69.102 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -728.052970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.052970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.530443 (E_RNA) where: Base-Base interactions energy: -511.852 where: short stacking energy: -194.494 Base-Backbone interact. energy: -0.634 local terms energy: -219.045079 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -727.668153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.668153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.260379 (E_RNA) where: Base-Base interactions energy: -531.026 where: short stacking energy: -214.409 Base-Backbone interact. energy: 0.367 local terms energy: -213.601178 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 16.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -742.811708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.811708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.016213 (E_RNA) where: Base-Base interactions energy: -543.987 where: short stacking energy: -213.508 Base-Backbone interact. energy: -1.561 local terms energy: -205.468246 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -704.426722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.426722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.245855 (E_RNA) where: Base-Base interactions energy: -505.028 where: short stacking energy: -193.160 Base-Backbone interact. energy: -0.790 local terms energy: -199.427092 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -659.183129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.183129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.142310 (E_RNA) where: Base-Base interactions energy: -477.318 where: short stacking energy: -190.148 Base-Backbone interact. energy: 0.578 local terms energy: -186.401571 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -622.934127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.934127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.404956 (E_RNA) where: Base-Base interactions energy: -455.418 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.924 local terms energy: -178.062796 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 11.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -863.801256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.801256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.721633 (E_RNA) where: Base-Base interactions energy: -608.041 where: short stacking energy: -242.639 Base-Backbone interact. energy: 0.140 local terms energy: -268.820153 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -78.225 Dist. restrs. and SS energy: 12.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -856.970048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.970048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.970912 (E_RNA) where: Base-Base interactions energy: -604.581 where: short stacking energy: -249.214 Base-Backbone interact. energy: -0.386 local terms energy: -262.004232 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -78.963 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -830.229758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.229758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.914565 (E_RNA) where: Base-Base interactions energy: -592.728 where: short stacking energy: -248.311 Base-Backbone interact. energy: -0.491 local terms energy: -249.695650 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: 12.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -815.759331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.759331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.472305 (E_RNA) where: Base-Base interactions energy: -584.504 where: short stacking energy: -250.652 Base-Backbone interact. energy: 0.521 local terms energy: -241.489266 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -758.974674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.974674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.216516 (E_RNA) where: Base-Base interactions energy: -529.437 where: short stacking energy: -221.398 Base-Backbone interact. energy: -0.643 local terms energy: -233.136366 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -737.549484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.549484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.211036 (E_RNA) where: Base-Base interactions energy: -533.923 where: short stacking energy: -222.065 Base-Backbone interact. energy: 1.595 local terms energy: -217.882538 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 12.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -748.427425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.427425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.932273 (E_RNA) where: Base-Base interactions energy: -532.264 where: short stacking energy: -216.553 Base-Backbone interact. energy: -0.193 local terms energy: -219.475408 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -715.655735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.655735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.966648 (E_RNA) where: Base-Base interactions energy: -517.704 where: short stacking energy: -196.696 Base-Backbone interact. energy: 0.226 local terms energy: -200.488331 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -665.366336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.366336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.477622 (E_RNA) where: Base-Base interactions energy: -472.077 where: short stacking energy: -179.879 Base-Backbone interact. energy: -0.737 local terms energy: -196.663466 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -622.982447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.982447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.411937 (E_RNA) where: Base-Base interactions energy: -453.632 where: short stacking energy: -184.916 Base-Backbone interact. energy: -2.281 local terms energy: -181.499279 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 14.429 (S_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: 297 Temperature: 0.900000 Total energy: -876.912701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.912701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.323964 (E_RNA) where: Base-Base interactions energy: -615.230 where: short stacking energy: -256.163 Base-Backbone interact. energy: -0.951 local terms energy: -274.142748 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -80.861 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -849.306561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.306561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.621565 (E_RNA) where: Base-Base interactions energy: -608.246 where: short stacking energy: -252.622 Base-Backbone interact. energy: -0.589 local terms energy: -250.787407 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -861.062502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.062502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.082624 (E_RNA) where: Base-Base interactions energy: -598.751 where: short stacking energy: -258.492 Base-Backbone interact. energy: -1.142 local terms energy: -274.189896 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -77.597 Dist. restrs. and SS energy: 13.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -823.128250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.128250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.814657 (E_RNA) where: Base-Base interactions energy: -587.030 where: short stacking energy: -247.079 Base-Backbone interact. energy: -1.315 local terms energy: -241.468970 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -752.497358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.497358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.997062 (E_RNA) where: Base-Base interactions energy: -535.017 where: short stacking energy: -211.650 Base-Backbone interact. energy: 0.934 local terms energy: -220.914021 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -732.180987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.180987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.317431 (E_RNA) where: Base-Base interactions energy: -527.322 where: short stacking energy: -208.573 Base-Backbone interact. energy: -1.164 local terms energy: -211.831656 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -736.887219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.887219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.445317 (E_RNA) where: Base-Base interactions energy: -536.698 where: short stacking energy: -214.828 Base-Backbone interact. energy: 2.819 local terms energy: -214.566797 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 11.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -718.396428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.396428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.675167 (E_RNA) where: Base-Base interactions energy: -517.252 where: short stacking energy: -187.945 Base-Backbone interact. energy: -1.997 local terms energy: -202.425352 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -663.387270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.387270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.428147 (E_RNA) where: Base-Base interactions energy: -482.026 where: short stacking energy: -185.403 Base-Backbone interact. energy: -0.291 local terms energy: -184.110993 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -653.887046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.887046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.815172 (E_RNA) where: Base-Base interactions energy: -475.721 where: short stacking energy: -180.395 Base-Backbone interact. energy: 0.685 local terms energy: -186.779171 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -872.778058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.778058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.571388 (E_RNA) where: Base-Base interactions energy: -622.235 where: short stacking energy: -263.962 Base-Backbone interact. energy: -0.425 local terms energy: -262.912194 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -847.497601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.497601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.470081 (E_RNA) where: Base-Base interactions energy: -603.817 where: short stacking energy: -246.987 Base-Backbone interact. energy: -1.270 local terms energy: -251.383077 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -69.801 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -842.698018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.698018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.550787 (E_RNA) where: Base-Base interactions energy: -607.072 where: short stacking energy: -246.656 Base-Backbone interact. energy: 2.837 local terms energy: -244.315044 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -74.335 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -830.327373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.327373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.160835 (E_RNA) where: Base-Base interactions energy: -596.818 where: short stacking energy: -244.271 Base-Backbone interact. energy: -1.140 local terms energy: -242.202959 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -765.565935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.565935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.001752 (E_RNA) where: Base-Base interactions energy: -558.355 where: short stacking energy: -215.002 Base-Backbone interact. energy: 1.969 local terms energy: -212.614970 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -746.597840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.597840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.598333 (E_RNA) where: Base-Base interactions energy: -530.181 where: short stacking energy: -216.472 Base-Backbone interact. energy: 2.010 local terms energy: -222.427867 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -54.241 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -747.577169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.577169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.715900 (E_RNA) where: Base-Base interactions energy: -539.185 where: short stacking energy: -233.835 Base-Backbone interact. energy: -0.727 local terms energy: -222.803695 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -64.140 Dist. restrs. and SS energy: 15.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -702.704665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.704665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.680431 (E_RNA) where: Base-Base interactions energy: -482.521 where: short stacking energy: -189.946 Base-Backbone interact. energy: -1.643 local terms energy: -220.516379 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 1.976 (S_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: 298 Temperature: 1.300000 Total energy: -658.640704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.640704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.311792 (E_RNA) where: Base-Base interactions energy: -461.358 where: short stacking energy: -185.556 Base-Backbone interact. energy: -0.633 local terms energy: -201.321017 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -654.101627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.101627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.032234 (E_RNA) where: Base-Base interactions energy: -482.230 where: short stacking energy: -191.377 Base-Backbone interact. energy: 3.236 local terms energy: -188.038739 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 12.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -862.286173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.286173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.745905 (E_RNA) where: Base-Base interactions energy: -622.559 where: short stacking energy: -257.562 Base-Backbone interact. energy: -0.064 local terms energy: -253.123261 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: 13.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -855.640669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.640669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.552889 (E_RNA) where: Base-Base interactions energy: -603.182 where: short stacking energy: -261.182 Base-Backbone interact. energy: 0.431 local terms energy: -257.802672 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -812.859584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.859584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.759069 (E_RNA) where: Base-Base interactions energy: -595.970 where: short stacking energy: -230.763 Base-Backbone interact. energy: -0.615 local terms energy: -225.174228 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -829.799404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.799404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.926792 (E_RNA) where: Base-Base interactions energy: -607.553 where: short stacking energy: -256.944 Base-Backbone interact. energy: 0.294 local terms energy: -236.667536 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: 14.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -742.902143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.902143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.884601 (E_RNA) where: Base-Base interactions energy: -524.184 where: short stacking energy: -192.678 Base-Backbone interact. energy: -0.659 local terms energy: -220.042090 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -727.953606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.953606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.442470 (E_RNA) where: Base-Base interactions energy: -516.357 where: short stacking energy: -208.070 Base-Backbone interact. energy: -1.964 local terms energy: -213.121750 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -57.535 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -748.062464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.062464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.141343 (E_RNA) where: Base-Base interactions energy: -526.943 where: short stacking energy: -213.785 Base-Backbone interact. energy: -0.491 local terms energy: -233.706925 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -70.029 Dist. restrs. and SS energy: 13.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -723.222098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.222098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.175314 (E_RNA) where: Base-Base interactions energy: -536.886 where: short stacking energy: -213.583 Base-Backbone interact. energy: 1.670 local terms energy: -188.959020 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -683.848896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.848896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.251130 (E_RNA) where: Base-Base interactions energy: -486.664 where: short stacking energy: -191.360 Base-Backbone interact. energy: -0.631 local terms energy: -203.956566 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -633.036138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.036138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.935544 (E_RNA) where: Base-Base interactions energy: -468.105 where: short stacking energy: -166.284 Base-Backbone interact. energy: -1.467 local terms energy: -170.362790 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -860.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.482081 (E_RNA) where: Base-Base interactions energy: -609.974 where: short stacking energy: -262.762 Base-Backbone interact. energy: -1.997 local terms energy: -265.510983 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -77.424 Dist. restrs. and SS energy: 17.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -846.155556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.155556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.683888 (E_RNA) where: Base-Base interactions energy: -602.307 where: short stacking energy: -251.704 Base-Backbone interact. energy: -0.810 local terms energy: -249.566924 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -837.316448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.316448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.877269 (E_RNA) where: Base-Base interactions energy: -608.809 where: short stacking energy: -242.046 Base-Backbone interact. energy: -0.745 local terms energy: -234.323171 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -812.978130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.978130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.214312 (E_RNA) where: Base-Base interactions energy: -576.925 where: short stacking energy: -232.643 Base-Backbone interact. energy: -0.791 local terms energy: -244.498144 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -754.911898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.911898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.980286 (E_RNA) where: Base-Base interactions energy: -536.814 where: short stacking energy: -214.882 Base-Backbone interact. energy: -1.044 local terms energy: -220.122760 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -726.723965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.723965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.763890 (E_RNA) where: Base-Base interactions energy: -512.375 where: short stacking energy: -199.701 Base-Backbone interact. energy: -2.718 local terms energy: -214.671278 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -760.649822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.649822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.847994 (E_RNA) where: Base-Base interactions energy: -542.416 where: short stacking energy: -228.774 Base-Backbone interact. energy: -2.087 local terms energy: -226.344992 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -734.233346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.233346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.097746 (E_RNA) where: Base-Base interactions energy: -527.805 where: short stacking energy: -198.252 Base-Backbone interact. energy: -1.037 local terms energy: -208.256291 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -685.255793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.255793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.430913 (E_RNA) where: Base-Base interactions energy: -489.673 where: short stacking energy: -191.454 Base-Backbone interact. energy: -1.129 local terms energy: -203.629568 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 9.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -620.085849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.085849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.587887 (E_RNA) where: Base-Base interactions energy: -444.876 where: short stacking energy: -174.334 Base-Backbone interact. energy: 2.286 local terms energy: -185.997967 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 8.502 (S_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: 301 Temperature: 0.900000 Total energy: -865.896981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.896981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.821851 (E_RNA) where: Base-Base interactions energy: -621.249 where: short stacking energy: -263.546 Base-Backbone interact. energy: -0.633 local terms energy: -259.939067 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -77.580 Dist. restrs. and SS energy: 15.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -860.315845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.315845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.157932 (E_RNA) where: Base-Base interactions energy: -619.725 where: short stacking energy: -262.160 Base-Backbone interact. energy: -0.828 local terms energy: -249.605791 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -76.836 Dist. restrs. and SS energy: 9.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -842.206435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.206435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.055827 (E_RNA) where: Base-Base interactions energy: -611.653 where: short stacking energy: -258.919 Base-Backbone interact. energy: -1.161 local terms energy: -236.242148 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -76.557 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -827.891671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.891671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.718974 (E_RNA) where: Base-Base interactions energy: -603.437 where: short stacking energy: -241.776 Base-Backbone interact. energy: -0.187 local terms energy: -232.095374 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -69.511 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -761.060993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.060993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.485532 (E_RNA) where: Base-Base interactions energy: -547.656 where: short stacking energy: -220.528 Base-Backbone interact. energy: 1.849 local terms energy: -216.678619 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -738.705652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.705652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.397508 (E_RNA) where: Base-Base interactions energy: -533.901 where: short stacking energy: -205.707 Base-Backbone interact. energy: -1.801 local terms energy: -209.694985 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -756.070309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.070309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.514015 (E_RNA) where: Base-Base interactions energy: -556.130 where: short stacking energy: -233.793 Base-Backbone interact. energy: 0.902 local terms energy: -213.285835 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 12.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -719.819181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.819181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.157259 (E_RNA) where: Base-Base interactions energy: -525.468 where: short stacking energy: -202.323 Base-Backbone interact. energy: 0.966 local terms energy: -200.655100 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -686.586392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.586392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.861705 (E_RNA) where: Base-Base interactions energy: -494.320 where: short stacking energy: -195.378 Base-Backbone interact. energy: 1.378 local terms energy: -196.919684 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -640.752760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.752760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.917088 (E_RNA) where: Base-Base interactions energy: -487.790 where: short stacking energy: -181.571 Base-Backbone interact. energy: -0.482 local terms energy: -164.644845 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 12.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -871.520561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.520561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.544472 (E_RNA) where: Base-Base interactions energy: -623.732 where: short stacking energy: -258.436 Base-Backbone interact. energy: -1.098 local terms energy: -259.714909 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: 13.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -859.162501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.162501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.871232 (E_RNA) where: Base-Base interactions energy: -615.011 where: short stacking energy: -258.182 Base-Backbone interact. energy: -0.018 local terms energy: -258.842175 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -70.293 Dist. restrs. and SS energy: 14.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -832.261993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.261993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.987198 (E_RNA) where: Base-Base interactions energy: -593.333 where: short stacking energy: -238.523 Base-Backbone interact. energy: 1.947 local terms energy: -248.601449 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -68.943 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -820.441005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.441005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.908772 (E_RNA) where: Base-Base interactions energy: -581.422 where: short stacking energy: -244.024 Base-Backbone interact. energy: -0.035 local terms energy: -243.452405 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -752.769304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.769304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.434218 (E_RNA) where: Base-Base interactions energy: -527.423 where: short stacking energy: -201.450 Base-Backbone interact. energy: -1.315 local terms energy: -225.695844 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -59.890 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -736.600685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.600685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.882401 (E_RNA) where: Base-Base interactions energy: -509.340 where: short stacking energy: -206.839 Base-Backbone interact. energy: 1.362 local terms energy: -232.904073 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -58.820 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -729.195329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.195329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.244086 (E_RNA) where: Base-Base interactions energy: -515.316 where: short stacking energy: -206.191 Base-Backbone interact. energy: 0.824 local terms energy: -218.752906 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -740.846701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.846701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.808945 (E_RNA) where: Base-Base interactions energy: -541.801 where: short stacking energy: -217.890 Base-Backbone interact. energy: 0.400 local terms energy: -212.407825 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 12.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -674.493013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.493013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.725060 (E_RNA) where: Base-Base interactions energy: -498.064 where: short stacking energy: -187.136 Base-Backbone interact. energy: 2.265 local terms energy: -183.925369 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -644.200799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.200799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.412358 (E_RNA) where: Base-Base interactions energy: -458.072 where: short stacking energy: -183.452 Base-Backbone interact. energy: -0.956 local terms energy: -193.384603 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 8.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -878.266016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.266016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.939252 (E_RNA) where: Base-Base interactions energy: -631.376 where: short stacking energy: -259.949 Base-Backbone interact. energy: 0.262 local terms energy: -260.825440 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -80.840 Dist. restrs. and SS energy: 13.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -859.245742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.245742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.206372 (E_RNA) where: Base-Base interactions energy: -602.502 where: short stacking energy: -248.142 Base-Backbone interact. energy: -0.213 local terms energy: -261.491543 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -68.958 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -855.002600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.002600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.626353 (E_RNA) where: Base-Base interactions energy: -610.627 where: short stacking energy: -250.757 Base-Backbone interact. energy: 1.565 local terms energy: -260.564200 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -71.488 Dist. restrs. and SS energy: 14.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -839.526621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.526621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.712649 (E_RNA) where: Base-Base interactions energy: -600.689 where: short stacking energy: -238.524 Base-Backbone interact. energy: -0.341 local terms energy: -248.682926 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -71.497 Dist. restrs. and SS energy: 10.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -746.554393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.554393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.652155 (E_RNA) where: Base-Base interactions energy: -534.179 where: short stacking energy: -215.899 Base-Backbone interact. energy: 0.492 local terms energy: -215.964292 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -55.726 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -742.286559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.286559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.158243 (E_RNA) where: Base-Base interactions energy: -519.646 where: short stacking energy: -211.920 Base-Backbone interact. energy: -0.597 local terms energy: -230.915378 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -67.046 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -728.440363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.440363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.283127 (E_RNA) where: Base-Base interactions energy: -519.662 where: short stacking energy: -201.257 Base-Backbone interact. energy: 1.193 local terms energy: -212.814062 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -725.512649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.512649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.302698 (E_RNA) where: Base-Base interactions energy: -547.285 where: short stacking energy: -214.214 Base-Backbone interact. energy: 0.761 local terms energy: -193.778712 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 14.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -667.609394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.609394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.919353 (E_RNA) where: Base-Base interactions energy: -493.311 where: short stacking energy: -196.047 Base-Backbone interact. energy: 1.505 local terms energy: -187.113199 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -661.980342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.980342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.947203 (E_RNA) where: Base-Base interactions energy: -488.139 where: short stacking energy: -194.156 Base-Backbone interact. energy: -1.381 local terms energy: -182.427442 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -865.018736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.018736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.787042 (E_RNA) where: Base-Base interactions energy: -619.147 where: short stacking energy: -259.057 Base-Backbone interact. energy: -0.459 local terms energy: -255.181139 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -74.201 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -864.400014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.400014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.430912 (E_RNA) where: Base-Base interactions energy: -610.203 where: short stacking energy: -255.374 Base-Backbone interact. energy: -0.453 local terms energy: -262.774782 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -79.635 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -834.940915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.940915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.903164 (E_RNA) where: Base-Base interactions energy: -600.919 where: short stacking energy: -253.185 Base-Backbone interact. energy: -0.649 local terms energy: -247.334828 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -78.266 Dist. restrs. and SS energy: 13.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -817.543057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.543057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.547356 (E_RNA) where: Base-Base interactions energy: -582.894 where: short stacking energy: -240.686 Base-Backbone interact. energy: -0.041 local terms energy: -244.612272 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: 10.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -773.472245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.472245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.923976 (E_RNA) where: Base-Base interactions energy: -547.096 where: short stacking energy: -231.819 Base-Backbone interact. energy: -1.628 local terms energy: -230.199136 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -735.792776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.792776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.675417 (E_RNA) where: Base-Base interactions energy: -519.039 where: short stacking energy: -200.166 Base-Backbone interact. energy: 0.420 local terms energy: -219.056506 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -56.346 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -724.917807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.917807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.927593 (E_RNA) where: Base-Base interactions energy: -524.586 where: short stacking energy: -199.858 Base-Backbone interact. energy: 0.578 local terms energy: -205.919820 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -720.168936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.168936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.614523 (E_RNA) where: Base-Base interactions energy: -530.416 where: short stacking energy: -221.305 Base-Backbone interact. energy: -2.576 local terms energy: -198.623170 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -58.460 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -670.582288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.582288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.635589 (E_RNA) where: Base-Base interactions energy: -465.249 where: short stacking energy: -185.970 Base-Backbone interact. energy: -0.219 local terms energy: -211.168357 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -645.478359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.478359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.275730 (E_RNA) where: Base-Base interactions energy: -469.705 where: short stacking energy: -177.085 Base-Backbone interact. energy: 3.305 local terms energy: -191.876079 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 12.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -859.306847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.306847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.472498 (E_RNA) where: Base-Base interactions energy: -603.203 where: short stacking energy: -252.151 Base-Backbone interact. energy: 1.527 local terms energy: -263.796496 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -867.024504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.024504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.094140 (E_RNA) where: Base-Base interactions energy: -618.621 where: short stacking energy: -259.738 Base-Backbone interact. energy: -0.469 local terms energy: -261.003640 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -77.590 Dist. restrs. and SS energy: 13.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -839.166349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.166349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.716170 (E_RNA) where: Base-Base interactions energy: -600.014 where: short stacking energy: -236.602 Base-Backbone interact. energy: 0.018 local terms energy: -246.719283 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -70.005 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -852.460925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.460925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.714331 (E_RNA) where: Base-Base interactions energy: -602.432 where: short stacking energy: -244.988 Base-Backbone interact. energy: -0.772 local terms energy: -254.510268 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -75.944 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -753.219493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.219493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.181257 (E_RNA) where: Base-Base interactions energy: -550.555 where: short stacking energy: -218.570 Base-Backbone interact. energy: -0.583 local terms energy: -207.044052 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -721.348313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.348313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.266080 (E_RNA) where: Base-Base interactions energy: -521.387 where: short stacking energy: -196.920 Base-Backbone interact. energy: 3.034 local terms energy: -205.912175 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -732.408254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.408254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.552512 (E_RNA) where: Base-Base interactions energy: -519.358 where: short stacking energy: -206.582 Base-Backbone interact. energy: 0.337 local terms energy: -216.531073 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -701.532865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.532865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.027663 (E_RNA) where: Base-Base interactions energy: -506.579 where: short stacking energy: -198.578 Base-Backbone interact. energy: -0.357 local terms energy: -209.091534 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 14.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -682.263009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.263009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.236377 (E_RNA) where: Base-Base interactions energy: -493.531 where: short stacking energy: -200.854 Base-Backbone interact. energy: 1.028 local terms energy: -198.733367 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -629.904914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.904914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.228894 (E_RNA) where: Base-Base interactions energy: -459.151 where: short stacking energy: -177.599 Base-Backbone interact. energy: -0.167 local terms energy: -181.910661 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 11.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -867.110358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.110358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.404668 (E_RNA) where: Base-Base interactions energy: -624.352 where: short stacking energy: -255.370 Base-Backbone interact. energy: -0.916 local terms energy: -253.136230 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -76.452 Dist. restrs. and SS energy: 11.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -852.299024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.299024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.794761 (E_RNA) where: Base-Base interactions energy: -614.917 where: short stacking energy: -246.347 Base-Backbone interact. energy: -0.781 local terms energy: -242.097182 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -64.516 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -859.753516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.753516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.098109 (E_RNA) where: Base-Base interactions energy: -609.909 where: short stacking energy: -246.310 Base-Backbone interact. energy: 0.615 local terms energy: -256.804223 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -840.632986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.632986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.005923 (E_RNA) where: Base-Base interactions energy: -598.123 where: short stacking energy: -254.134 Base-Backbone interact. energy: -0.901 local terms energy: -256.981963 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: 15.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -774.507695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.507695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.038649 (E_RNA) where: Base-Base interactions energy: -535.276 where: short stacking energy: -212.603 Base-Backbone interact. energy: 0.276 local terms energy: -244.038135 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -65.618 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -768.855292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.855292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.471375 (E_RNA) where: Base-Base interactions energy: -553.925 where: short stacking energy: -213.422 Base-Backbone interact. energy: 0.137 local terms energy: -219.683264 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -715.934719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.934719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.248436 (E_RNA) where: Base-Base interactions energy: -500.677 where: short stacking energy: -205.691 Base-Backbone interact. energy: -0.335 local terms energy: -224.236307 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -693.268853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.268853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.436908 (E_RNA) where: Base-Base interactions energy: -507.627 where: short stacking energy: -194.786 Base-Backbone interact. energy: -0.861 local terms energy: -188.949228 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -677.466297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.466297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.224798 (E_RNA) where: Base-Base interactions energy: -471.443 where: short stacking energy: -188.164 Base-Backbone interact. energy: -0.645 local terms energy: -209.136592 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -642.852132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.852132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.748882 (E_RNA) where: Base-Base interactions energy: -481.464 where: short stacking energy: -185.709 Base-Backbone interact. energy: 4.719 local terms energy: -179.003815 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 12.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -869.682975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.682975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.753308 (E_RNA) where: Base-Base interactions energy: -630.058 where: short stacking energy: -257.780 Base-Backbone interact. energy: -1.410 local terms energy: -250.285108 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: 12.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -849.079754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.079754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.863111 (E_RNA) where: Base-Base interactions energy: -599.559 where: short stacking energy: -244.914 Base-Backbone interact. energy: -0.920 local terms energy: -253.384438 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -68.836 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -841.526841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.526841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.842460 (E_RNA) where: Base-Base interactions energy: -601.147 where: short stacking energy: -251.890 Base-Backbone interact. energy: -3.148 local terms energy: -244.547061 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -76.315 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -825.333933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.333933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.891906 (E_RNA) where: Base-Base interactions energy: -601.774 where: short stacking energy: -248.495 Base-Backbone interact. energy: -0.365 local terms energy: -239.752498 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -74.030 Dist. restrs. and SS energy: 16.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -777.160444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.160444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.026148 (E_RNA) where: Base-Base interactions energy: -561.332 where: short stacking energy: -236.589 Base-Backbone interact. energy: -0.519 local terms energy: -221.175457 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -62.850 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -741.074226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.074226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.753411 (E_RNA) where: Base-Base interactions energy: -523.103 where: short stacking energy: -187.346 Base-Backbone interact. energy: 0.837 local terms energy: -219.487199 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -711.108163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.108163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.705389 (E_RNA) where: Base-Base interactions energy: -516.162 where: short stacking energy: -195.799 Base-Backbone interact. energy: -1.920 local terms energy: -199.623368 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -674.755650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.755650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.782729 (E_RNA) where: Base-Base interactions energy: -469.165 where: short stacking energy: -200.110 Base-Backbone interact. energy: 0.605 local terms energy: -214.223007 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -686.344406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.344406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.258946 (E_RNA) where: Base-Base interactions energy: -501.699 where: short stacking energy: -193.201 Base-Backbone interact. energy: -1.820 local terms energy: -183.740377 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -648.700385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.700385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.392333 (E_RNA) where: Base-Base interactions energy: -468.323 where: short stacking energy: -189.037 Base-Backbone interact. energy: 2.454 local terms energy: -185.522883 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -870.384522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.384522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.527953 (E_RNA) where: Base-Base interactions energy: -632.675 where: short stacking energy: -271.685 Base-Backbone interact. energy: -0.408 local terms energy: -249.444385 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -76.988 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. 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: -846.879418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.879418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.278358 (E_RNA) where: Base-Base interactions energy: -611.043 where: short stacking energy: -250.092 Base-Backbone interact. energy: -0.271 local terms energy: -241.964581 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -858.329105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.329105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.862012 (E_RNA) where: Base-Base interactions energy: -604.316 where: short stacking energy: -249.201 Base-Backbone interact. energy: -0.547 local terms energy: -259.998518 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -818.117015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.117015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.346097 (E_RNA) where: Base-Base interactions energy: -582.234 where: short stacking energy: -236.483 Base-Backbone interact. energy: -0.663 local terms energy: -252.449614 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -74.054 Dist. restrs. and SS energy: 17.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -767.453566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.453566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.318260 (E_RNA) where: Base-Base interactions energy: -548.858 where: short stacking energy: -225.282 Base-Backbone interact. energy: 1.812 local terms energy: -225.272490 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -729.178108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.178108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.519316 (E_RNA) where: Base-Base interactions energy: -517.866 where: short stacking energy: -197.028 Base-Backbone interact. energy: -0.133 local terms energy: -211.520667 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -718.047464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.047464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.136480 (E_RNA) where: Base-Base interactions energy: -518.683 where: short stacking energy: -215.544 Base-Backbone interact. energy: -1.298 local terms energy: -209.155379 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -680.105958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.105958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.669451 (E_RNA) where: Base-Base interactions energy: -480.892 where: short stacking energy: -197.509 Base-Backbone interact. energy: -0.643 local terms energy: -205.134556 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -702.446914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.446914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.414681 (E_RNA) where: Base-Base interactions energy: -499.502 where: short stacking energy: -191.778 Base-Backbone interact. energy: -0.329 local terms energy: -207.584316 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -643.137184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.137184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.362099 (E_RNA) where: Base-Base interactions energy: -463.820 where: short stacking energy: -179.170 Base-Backbone interact. energy: 1.117 local terms energy: -185.658403 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -874.570506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.570506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.064387 (E_RNA) where: Base-Base interactions energy: -632.717 where: short stacking energy: -265.470 Base-Backbone interact. energy: -0.044 local terms energy: -252.304175 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -851.948093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.948093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.886257 (E_RNA) where: Base-Base interactions energy: -615.832 where: short stacking energy: -257.114 Base-Backbone interact. energy: -1.229 local terms energy: -240.825204 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -848.349323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.349323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.695914 (E_RNA) where: Base-Base interactions energy: -612.658 where: short stacking energy: -243.635 Base-Backbone interact. energy: -0.957 local terms energy: -244.080715 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -72.625 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -817.647286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.647286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.313072 (E_RNA) where: Base-Base interactions energy: -580.869 where: short stacking energy: -241.867 Base-Backbone interact. energy: -0.059 local terms energy: -252.384944 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: 15.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -768.815934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.815934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.712326 (E_RNA) where: Base-Base interactions energy: -551.656 where: short stacking energy: -204.440 Base-Backbone interact. energy: -1.003 local terms energy: -221.053416 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -748.931073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.931073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.653455 (E_RNA) where: Base-Base interactions energy: -539.566 where: short stacking energy: -214.133 Base-Backbone interact. energy: 1.644 local terms energy: -221.731894 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -741.796548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.796548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.582156 (E_RNA) where: Base-Base interactions energy: -534.884 where: short stacking energy: -211.409 Base-Backbone interact. energy: 0.028 local terms energy: -207.726502 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -703.152965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.152965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.334200 (E_RNA) where: Base-Base interactions energy: -498.168 where: short stacking energy: -195.073 Base-Backbone interact. energy: -0.832 local terms energy: -205.334921 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -672.923452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.923452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.064695 (E_RNA) where: Base-Base interactions energy: -492.914 where: short stacking energy: -202.700 Base-Backbone interact. energy: -2.048 local terms energy: -187.102022 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -672.789712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.789712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.655054 (E_RNA) where: Base-Base interactions energy: -489.956 where: short stacking energy: -193.150 Base-Backbone interact. energy: -1.264 local terms energy: -190.434877 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 8.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -872.168871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.168871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.949387 (E_RNA) where: Base-Base interactions energy: -622.911 where: short stacking energy: -265.900 Base-Backbone interact. energy: -0.482 local terms energy: -256.556643 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -70.809 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -853.098266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.098266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.973254 (E_RNA) where: Base-Base interactions energy: -619.687 where: short stacking energy: -244.878 Base-Backbone interact. energy: -0.715 local terms energy: -239.570787 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -71.784 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -847.780895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.780895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.567668 (E_RNA) where: Base-Base interactions energy: -604.438 where: short stacking energy: -262.114 Base-Backbone interact. energy: 0.363 local terms energy: -255.492488 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: 11.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -837.523638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.523638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.780707 (E_RNA) where: Base-Base interactions energy: -603.228 where: short stacking energy: -253.010 Base-Backbone interact. energy: 1.892 local terms energy: -242.444518 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -739.178002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.178002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.855480 (E_RNA) where: Base-Base interactions energy: -539.596 where: short stacking energy: -212.272 Base-Backbone interact. energy: -1.206 local terms energy: -209.053449 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 10.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -742.003921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.003921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.294958 (E_RNA) where: Base-Base interactions energy: -531.180 where: short stacking energy: -208.307 Base-Backbone interact. energy: -0.192 local terms energy: -214.923064 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -61.880 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -705.576863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.576863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.721025 (E_RNA) where: Base-Base interactions energy: -513.266 where: short stacking energy: -196.843 Base-Backbone interact. energy: -2.441 local terms energy: -197.013323 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -707.431600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.431600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.882334 (E_RNA) where: Base-Base interactions energy: -502.064 where: short stacking energy: -197.453 Base-Backbone interact. energy: -0.747 local terms energy: -208.071645 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -662.820406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.820406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.204021 (E_RNA) where: Base-Base interactions energy: -474.505 where: short stacking energy: -187.280 Base-Backbone interact. energy: -1.233 local terms energy: -197.466248 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -643.200910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.200910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.226427 (E_RNA) where: Base-Base interactions energy: -474.155 where: short stacking energy: -180.843 Base-Backbone interact. energy: 1.071 local terms energy: -177.142579 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -869.567529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.567529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.254388 (E_RNA) where: Base-Base interactions energy: -627.704 where: short stacking energy: -249.026 Base-Backbone interact. energy: 1.570 local terms energy: -249.119910 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -70.611 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -860.144701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.144701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.955587 (E_RNA) where: Base-Base interactions energy: -613.917 where: short stacking energy: -262.582 Base-Backbone interact. energy: -0.460 local terms energy: -254.578436 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -74.805 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -840.697598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.697598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.750820 (E_RNA) where: Base-Base interactions energy: -613.082 where: short stacking energy: -257.532 Base-Backbone interact. energy: -0.664 local terms energy: -240.004955 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: 13.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -839.396087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.396087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.360412 (E_RNA) where: Base-Base interactions energy: -591.208 where: short stacking energy: -238.442 Base-Backbone interact. energy: -0.541 local terms energy: -253.611771 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -72.319 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -757.620233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.620233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.648485 (E_RNA) where: Base-Base interactions energy: -556.734 where: short stacking energy: -210.374 Base-Backbone interact. energy: -0.441 local terms energy: -213.473515 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 13.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -723.341803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.341803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.917677 (E_RNA) where: Base-Base interactions energy: -507.073 where: short stacking energy: -208.360 Base-Backbone interact. energy: -0.458 local terms energy: -225.386996 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -741.506050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.506050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.864492 (E_RNA) where: Base-Base interactions energy: -544.311 where: short stacking energy: -214.620 Base-Backbone interact. energy: 1.269 local terms energy: -200.822460 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -700.210447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.210447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.082354 (E_RNA) where: Base-Base interactions energy: -500.671 where: short stacking energy: -183.398 Base-Backbone interact. energy: -1.790 local terms energy: -198.621411 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -638.365054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.365054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.131921 (E_RNA) where: Base-Base interactions energy: -466.735 where: short stacking energy: -170.088 Base-Backbone interact. energy: -1.274 local terms energy: -179.123019 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -637.080913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.080913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.515466 (E_RNA) where: Base-Base interactions energy: -463.825 where: short stacking energy: -176.966 Base-Backbone interact. energy: 1.579 local terms energy: -191.269916 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 16.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -865.145179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.145179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.349029 (E_RNA) where: Base-Base interactions energy: -606.813 where: short stacking energy: -249.280 Base-Backbone interact. energy: -0.598 local terms energy: -264.938183 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -864.877278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.877278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.903007 (E_RNA) where: Base-Base interactions energy: -620.279 where: short stacking energy: -258.770 Base-Backbone interact. energy: -0.650 local terms energy: -255.974191 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -80.028 Dist. restrs. and SS energy: 12.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -839.872128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.872128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.176304 (E_RNA) where: Base-Base interactions energy: -605.042 where: short stacking energy: -251.911 Base-Backbone interact. energy: -1.249 local terms energy: -248.885304 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -74.818 Dist. restrs. and SS energy: 15.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -823.014800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.014800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.745079 (E_RNA) where: Base-Base interactions energy: -580.576 where: short stacking energy: -237.962 Base-Backbone interact. energy: -1.276 local terms energy: -248.892752 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -66.043 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -759.404220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.404220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.247717 (E_RNA) where: Base-Base interactions energy: -552.023 where: short stacking energy: -228.316 Base-Backbone interact. energy: 0.002 local terms energy: -216.226444 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -753.741953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.741953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.655847 (E_RNA) where: Base-Base interactions energy: -540.873 where: short stacking energy: -204.407 Base-Backbone interact. energy: -0.447 local terms energy: -215.335881 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -731.054303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.054303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.986298 (E_RNA) where: Base-Base interactions energy: -515.743 where: short stacking energy: -194.992 Base-Backbone interact. energy: 1.747 local terms energy: -217.990040 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -58.759 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -696.624930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.624930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.559299 (E_RNA) where: Base-Base interactions energy: -495.305 where: short stacking energy: -190.510 Base-Backbone interact. energy: -1.673 local terms energy: -201.581838 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -660.875059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.875059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.230218 (E_RNA) where: Base-Base interactions energy: -461.287 where: short stacking energy: -182.443 Base-Backbone interact. energy: -0.530 local terms energy: -203.413328 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -645.020114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.020114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.503390 (E_RNA) where: Base-Base interactions energy: -463.185 where: short stacking energy: -170.420 Base-Backbone interact. energy: -1.785 local terms energy: -185.533821 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -864.697317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.697317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.102735 (E_RNA) where: Base-Base interactions energy: -613.515 where: short stacking energy: -245.333 Base-Backbone interact. energy: -0.615 local terms energy: -258.973062 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -860.935258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.935258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.787147 (E_RNA) where: Base-Base interactions energy: -614.682 where: short stacking energy: -257.993 Base-Backbone interact. energy: -1.437 local terms energy: -251.668344 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -825.868201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.868201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.704379 (E_RNA) where: Base-Base interactions energy: -594.729 where: short stacking energy: -253.438 Base-Backbone interact. energy: 0.427 local terms energy: -248.402886 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -76.607 Dist. restrs. and SS energy: 16.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -839.053951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.053951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.925187 (E_RNA) where: Base-Base interactions energy: -604.321 where: short stacking energy: -247.396 Base-Backbone interact. energy: 3.426 local terms energy: -244.030763 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -72.157 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -756.759489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.759489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.094145 (E_RNA) where: Base-Base interactions energy: -549.391 where: short stacking energy: -220.754 Base-Backbone interact. energy: -0.237 local terms energy: -216.465805 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -739.799348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.799348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.232947 (E_RNA) where: Base-Base interactions energy: -531.543 where: short stacking energy: -198.816 Base-Backbone interact. energy: -0.312 local terms energy: -210.378330 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -714.174865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.174865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.537186 (E_RNA) where: Base-Base interactions energy: -512.173 where: short stacking energy: -200.368 Base-Backbone interact. energy: -1.713 local terms energy: -209.651399 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -702.284646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.284646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.813303 (E_RNA) where: Base-Base interactions energy: -506.557 where: short stacking energy: -187.757 Base-Backbone interact. energy: -0.741 local terms energy: -198.515635 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -672.089263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.089263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.010103 (E_RNA) where: Base-Base interactions energy: -472.366 where: short stacking energy: -180.754 Base-Backbone interact. energy: 1.300 local terms energy: -207.943243 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -655.225812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.225812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.372976 (E_RNA) where: Base-Base interactions energy: -478.386 where: short stacking energy: -187.824 Base-Backbone interact. energy: 3.292 local terms energy: -187.278357 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -877.574400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.574400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.653801 (E_RNA) where: Base-Base interactions energy: -618.896 where: short stacking energy: -260.589 Base-Backbone interact. energy: -0.978 local terms energy: -263.779921 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -854.004761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.004761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.557126 (E_RNA) where: Base-Base interactions energy: -621.461 where: short stacking energy: -261.162 Base-Backbone interact. energy: -0.599 local terms energy: -239.496907 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -843.858668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.858668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.523000 (E_RNA) where: Base-Base interactions energy: -586.259 where: short stacking energy: -248.924 Base-Backbone interact. energy: -0.767 local terms energy: -261.496940 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. 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: -836.795551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.795551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.770900 (E_RNA) where: Base-Base interactions energy: -601.766 where: short stacking energy: -253.133 Base-Backbone interact. energy: -0.992 local terms energy: -257.013687 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -80.562 Dist. restrs. and SS energy: 22.975 (S_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: 314 Temperature: 1.100000 Total energy: -748.171520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.171520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.320200 (E_RNA) where: Base-Base interactions energy: -538.765 where: short stacking energy: -216.843 Base-Backbone interact. energy: 2.048 local terms energy: -219.603488 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -749.027009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.027009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.609755 (E_RNA) where: Base-Base interactions energy: -528.576 where: short stacking energy: -213.402 Base-Backbone interact. energy: -0.173 local terms energy: -221.860322 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -714.321240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.321240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.903794 (E_RNA) where: Base-Base interactions energy: -533.514 where: short stacking energy: -212.007 Base-Backbone interact. energy: -0.953 local terms energy: -185.436641 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -706.668140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.668140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.500849 (E_RNA) where: Base-Base interactions energy: -511.521 where: short stacking energy: -194.563 Base-Backbone interact. energy: 1.955 local terms energy: -203.934561 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -713.172986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.172986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.345407 (E_RNA) where: Base-Base interactions energy: -516.069 where: short stacking energy: -200.972 Base-Backbone interact. energy: 0.326 local terms energy: -201.602053 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -653.838830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.838830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.075402 (E_RNA) where: Base-Base interactions energy: -459.659 where: short stacking energy: -176.297 Base-Backbone interact. energy: -0.023 local terms energy: -196.393763 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -870.445887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.445887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.688586 (E_RNA) where: Base-Base interactions energy: -618.028 where: short stacking energy: -260.222 Base-Backbone interact. energy: -0.348 local terms energy: -260.312252 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -72.892 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -859.562261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.562261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.995857 (E_RNA) where: Base-Base interactions energy: -615.715 where: short stacking energy: -258.696 Base-Backbone interact. energy: 0.073 local terms energy: -253.354220 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -70.432 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -822.298383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.298383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.084413 (E_RNA) where: Base-Base interactions energy: -593.445 where: short stacking energy: -241.827 Base-Backbone interact. energy: -0.138 local terms energy: -234.501562 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -820.084924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.084924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.412873 (E_RNA) where: Base-Base interactions energy: -579.609 where: short stacking energy: -242.490 Base-Backbone interact. energy: -0.333 local terms energy: -252.471357 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -75.479 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -758.358581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.358581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.467971 (E_RNA) where: Base-Base interactions energy: -541.360 where: short stacking energy: -224.365 Base-Backbone interact. energy: -0.132 local terms energy: -225.975467 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -735.208449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.208449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.490164 (E_RNA) where: Base-Base interactions energy: -529.728 where: short stacking energy: -205.107 Base-Backbone interact. energy: 0.637 local terms energy: -214.398954 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 8.282 (S_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: 315 Temperature: 1.200000 Total energy: -706.188387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.188387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.040817 (E_RNA) where: Base-Base interactions energy: -500.496 where: short stacking energy: -191.585 Base-Backbone interact. energy: -0.398 local terms energy: -207.146407 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -703.001770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.001770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.566741 (E_RNA) where: Base-Base interactions energy: -526.631 where: short stacking energy: -219.351 Base-Backbone interact. energy: -0.472 local terms energy: -181.463726 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -700.526502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.526502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.608592 (E_RNA) where: Base-Base interactions energy: -503.949 where: short stacking energy: -200.308 Base-Backbone interact. energy: 4.026 local terms energy: -203.685089 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -667.111975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.111975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.398327 (E_RNA) where: Base-Base interactions energy: -479.173 where: short stacking energy: -187.916 Base-Backbone interact. energy: -0.337 local terms energy: -192.889165 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -876.040242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.040242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.969702 (E_RNA) where: Base-Base interactions energy: -624.162 where: short stacking energy: -250.007 Base-Backbone interact. energy: 1.066 local terms energy: -258.873807 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -72.616 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -845.290486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.290486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.634346 (E_RNA) where: Base-Base interactions energy: -597.903 where: short stacking energy: -256.707 Base-Backbone interact. energy: 1.332 local terms energy: -254.063384 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -852.070362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.070362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.695127 (E_RNA) where: Base-Base interactions energy: -611.567 where: short stacking energy: -246.494 Base-Backbone interact. energy: -0.250 local terms energy: -249.878814 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -75.089 Dist. restrs. and SS energy: 9.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -805.815692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.815692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.632258 (E_RNA) where: Base-Base interactions energy: -572.491 where: short stacking energy: -229.648 Base-Backbone interact. energy: 1.224 local terms energy: -240.365040 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -746.095017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.095017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.927086 (E_RNA) where: Base-Base interactions energy: -529.859 where: short stacking energy: -202.782 Base-Backbone interact. energy: -1.386 local terms energy: -224.681982 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 9.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -721.696633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.696633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.687112 (E_RNA) where: Base-Base interactions energy: -518.061 where: short stacking energy: -201.082 Base-Backbone interact. energy: -0.467 local terms energy: -212.159365 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -730.670822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.670822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.658581 (E_RNA) where: Base-Base interactions energy: -516.475 where: short stacking energy: -199.457 Base-Backbone interact. energy: 4.329 local terms energy: -219.512805 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -53.644 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -701.611843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.611843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.806503 (E_RNA) where: Base-Base interactions energy: -495.311 where: short stacking energy: -204.088 Base-Backbone interact. energy: 2.053 local terms energy: -217.549006 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -722.635662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.635662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.617542 (E_RNA) where: Base-Base interactions energy: -525.244 where: short stacking energy: -211.639 Base-Backbone interact. energy: -0.757 local terms energy: -198.616671 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -641.479140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.479140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.801372 (E_RNA) where: Base-Base interactions energy: -464.937 where: short stacking energy: -185.538 Base-Backbone interact. energy: -0.112 local terms energy: -182.751888 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -882.204110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.204110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.547071 (E_RNA) where: Base-Base interactions energy: -635.772 where: short stacking energy: -265.123 Base-Backbone interact. energy: -0.924 local terms energy: -252.850579 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -861.816734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.816734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.121489 (E_RNA) where: Base-Base interactions energy: -615.881 where: short stacking energy: -255.116 Base-Backbone interact. energy: -0.033 local terms energy: -254.207895 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -75.910 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -836.331455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.331455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.748549 (E_RNA) where: Base-Base interactions energy: -604.085 where: short stacking energy: -247.024 Base-Backbone interact. energy: -1.072 local terms energy: -239.590886 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -818.565525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.565525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.178127 (E_RNA) where: Base-Base interactions energy: -585.280 where: short stacking energy: -243.210 Base-Backbone interact. energy: -0.294 local terms energy: -244.603858 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -69.705 Dist. restrs. and SS energy: 11.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -743.033003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.033003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.105029 (E_RNA) where: Base-Base interactions energy: -532.837 where: short stacking energy: -216.358 Base-Backbone interact. energy: -1.063 local terms energy: -216.204926 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -57.827 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -738.181554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.181554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.806645 (E_RNA) where: Base-Base interactions energy: -529.138 where: short stacking energy: -214.023 Base-Backbone interact. energy: 4.616 local terms energy: -214.284210 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -708.348581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.348581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.318029 (E_RNA) where: Base-Base interactions energy: -527.420 where: short stacking energy: -225.593 Base-Backbone interact. energy: -2.158 local terms energy: -188.739837 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -58.126 Dist. restrs. and SS energy: 9.969 (S_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: 317 Temperature: 1.250000 Total energy: -697.545758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.545758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.553137 (E_RNA) where: Base-Base interactions energy: -498.913 where: short stacking energy: -197.178 Base-Backbone interact. energy: 5.097 local terms energy: -212.737125 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -727.494009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.494009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.457761 (E_RNA) where: Base-Base interactions energy: -528.479 where: short stacking energy: -208.160 Base-Backbone interact. energy: 1.090 local terms energy: -202.068382 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -616.290757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.290757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.152155 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -170.193 Base-Backbone interact. energy: 0.071 local terms energy: -181.507437 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -868.548690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.548690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.045540 (E_RNA) where: Base-Base interactions energy: -630.600 where: short stacking energy: -249.719 Base-Backbone interact. energy: 0.282 local terms energy: -249.727699 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -871.931289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.931289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.967187 (E_RNA) where: Base-Base interactions energy: -617.597 where: short stacking energy: -251.029 Base-Backbone interact. energy: -0.762 local terms energy: -258.608634 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -73.054 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -856.365953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.365953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.265816 (E_RNA) where: Base-Base interactions energy: -599.671 where: short stacking energy: -247.431 Base-Backbone interact. energy: -0.377 local terms energy: -261.217524 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -73.923 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -799.429346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.429346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.223280 (E_RNA) where: Base-Base interactions energy: -582.482 where: short stacking energy: -237.998 Base-Backbone interact. energy: 0.830 local terms energy: -236.570554 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: 18.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -754.898213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.898213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.407815 (E_RNA) where: Base-Base interactions energy: -546.415 where: short stacking energy: -217.960 Base-Backbone interact. energy: 0.132 local terms energy: -209.124999 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -729.166162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.166162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.965541 (E_RNA) where: Base-Base interactions energy: -513.672 where: short stacking energy: -198.039 Base-Backbone interact. energy: -1.522 local terms energy: -214.771795 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -710.565171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.565171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.402475 (E_RNA) where: Base-Base interactions energy: -527.852 where: short stacking energy: -201.415 Base-Backbone interact. energy: -1.459 local terms energy: -196.091258 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 14.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -684.518796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.518796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.757066 (E_RNA) where: Base-Base interactions energy: -495.894 where: short stacking energy: -198.655 Base-Backbone interact. energy: -1.411 local terms energy: -196.451545 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -684.373251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.373251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.024393 (E_RNA) where: Base-Base interactions energy: -470.674 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.696 local terms energy: -214.654926 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -54.449 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -620.843717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.843717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.908994 (E_RNA) where: Base-Base interactions energy: -449.268 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.615 local terms energy: -184.025898 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 13.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -869.150537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.150537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.896618 (E_RNA) where: Base-Base interactions energy: -615.283 where: short stacking energy: -258.905 Base-Backbone interact. energy: 0.469 local terms energy: -269.082556 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -77.187 Dist. restrs. and SS energy: 14.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -858.781046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.781046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.873866 (E_RNA) where: Base-Base interactions energy: -626.608 where: short stacking energy: -251.699 Base-Backbone interact. energy: -1.086 local terms energy: -237.179419 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -72.254 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -838.576633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.576633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.714452 (E_RNA) where: Base-Base interactions energy: -609.029 where: short stacking energy: -248.874 Base-Backbone interact. energy: -0.921 local terms energy: -234.764549 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -70.286 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -819.158118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.158118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.574908 (E_RNA) where: Base-Base interactions energy: -588.813 where: short stacking energy: -239.114 Base-Backbone interact. energy: -0.296 local terms energy: -239.465835 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -775.099873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.099873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.352723 (E_RNA) where: Base-Base interactions energy: -549.919 where: short stacking energy: -206.809 Base-Backbone interact. energy: -1.492 local terms energy: -223.941881 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -736.263732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.263732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.727978 (E_RNA) where: Base-Base interactions energy: -519.673 where: short stacking energy: -198.734 Base-Backbone interact. energy: 0.702 local terms energy: -218.757126 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -731.088254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.088254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.169547 (E_RNA) where: Base-Base interactions energy: -529.857 where: short stacking energy: -214.742 Base-Backbone interact. energy: -1.736 local terms energy: -217.576410 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -57.517 Dist. restrs. and SS energy: 18.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -699.475798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.475798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.510679 (E_RNA) where: Base-Base interactions energy: -488.139 where: short stacking energy: -189.335 Base-Backbone interact. energy: -1.971 local terms energy: -217.400146 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -663.497641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.497641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.538945 (E_RNA) where: Base-Base interactions energy: -471.689 where: short stacking energy: -190.689 Base-Backbone interact. energy: -1.141 local terms energy: -195.709087 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -622.350212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.350212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.441521 (E_RNA) where: Base-Base interactions energy: -449.678 where: short stacking energy: -166.829 Base-Backbone interact. energy: -1.112 local terms energy: -175.651038 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -874.313571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.313571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.194350 (E_RNA) where: Base-Base interactions energy: -618.984 where: short stacking energy: -243.881 Base-Backbone interact. energy: -1.632 local terms energy: -260.578529 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -72.867 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -855.670085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.670085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.976472 (E_RNA) where: Base-Base interactions energy: -609.593 where: short stacking energy: -252.033 Base-Backbone interact. energy: 2.119 local terms energy: -262.503036 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: 14.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -839.734489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.734489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.920644 (E_RNA) where: Base-Base interactions energy: -598.361 where: short stacking energy: -241.369 Base-Backbone interact. energy: -0.600 local terms energy: -245.959448 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -70.786 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -798.178981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.178981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.781907 (E_RNA) where: Base-Base interactions energy: -576.203 where: short stacking energy: -238.866 Base-Backbone interact. energy: 1.413 local terms energy: -231.992160 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -69.227 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -740.923065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.923065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.606587 (E_RNA) where: Base-Base interactions energy: -521.418 where: short stacking energy: -204.588 Base-Backbone interact. energy: -0.832 local terms energy: -219.355869 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -715.750067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.750067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.398184 (E_RNA) where: Base-Base interactions energy: -508.591 where: short stacking energy: -193.942 Base-Backbone interact. energy: -0.881 local terms energy: -214.926521 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -709.457595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.457595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.593112 (E_RNA) where: Base-Base interactions energy: -508.347 where: short stacking energy: -201.669 Base-Backbone interact. energy: -1.048 local terms energy: -207.198708 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -702.215421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.215421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.913087 (E_RNA) where: Base-Base interactions energy: -515.979 where: short stacking energy: -207.294 Base-Backbone interact. energy: -0.347 local terms energy: -201.587089 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -55.892 Dist. restrs. and SS energy: 15.698 (S_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: 320 Temperature: 1.300000 Total energy: -676.479431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.479431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.594219 (E_RNA) where: Base-Base interactions energy: -481.759 where: short stacking energy: -193.256 Base-Backbone interact. energy: -0.885 local terms energy: -203.950579 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 10.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -670.472423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.472423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.872341 (E_RNA) where: Base-Base interactions energy: -482.630 where: short stacking energy: -177.862 Base-Backbone interact. energy: 1.778 local terms energy: -191.019996 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -873.419079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.419079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.786413 (E_RNA) where: Base-Base interactions energy: -620.077 where: short stacking energy: -263.504 Base-Backbone interact. energy: -0.529 local terms energy: -262.180470 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -76.480 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -852.600901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.600901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.214804 (E_RNA) where: Base-Base interactions energy: -607.882 where: short stacking energy: -250.287 Base-Backbone interact. energy: -0.915 local terms energy: -249.417384 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -70.960 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -838.450000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.450000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.841067 (E_RNA) where: Base-Base interactions energy: -596.370 where: short stacking energy: -252.695 Base-Backbone interact. energy: 0.652 local terms energy: -259.123015 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -76.639 Dist. restrs. and SS energy: 16.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -807.133776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.133776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.569735 (E_RNA) where: Base-Base interactions energy: -565.227 where: short stacking energy: -239.164 Base-Backbone interact. energy: 2.909 local terms energy: -254.252107 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -69.963 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -746.576920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.576920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.222567 (E_RNA) where: Base-Base interactions energy: -540.499 where: short stacking energy: -208.710 Base-Backbone interact. energy: 5.268 local terms energy: -211.992198 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -58.804 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -732.048272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.048272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.233581 (E_RNA) where: Base-Base interactions energy: -528.876 where: short stacking energy: -213.892 Base-Backbone interact. energy: -1.207 local terms energy: -210.151347 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -704.273571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.273571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.434853 (E_RNA) where: Base-Base interactions energy: -499.681 where: short stacking energy: -183.929 Base-Backbone interact. energy: 0.099 local terms energy: -207.852915 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -689.578166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.578166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.252717 (E_RNA) where: Base-Base interactions energy: -499.123 where: short stacking energy: -199.908 Base-Backbone interact. energy: -0.726 local terms energy: -215.403192 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -62.122 Dist. restrs. and SS energy: 25.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -654.062274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.062274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.439279 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -190.616 Base-Backbone interact. energy: -1.171 local terms energy: -202.259078 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -683.611099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.611099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.691131 (E_RNA) where: Base-Base interactions energy: -489.430 where: short stacking energy: -183.840 Base-Backbone interact. energy: 2.091 local terms energy: -202.352164 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -879.061918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.061918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.741589 (E_RNA) where: Base-Base interactions energy: -618.526 where: short stacking energy: -249.666 Base-Backbone interact. energy: -0.093 local terms energy: -270.123059 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -75.325 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. 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: -859.661756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.661756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.361759 (E_RNA) where: Base-Base interactions energy: -612.710 where: short stacking energy: -245.357 Base-Backbone interact. energy: 1.144 local terms energy: -255.795649 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -822.081269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.081269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.385136 (E_RNA) where: Base-Base interactions energy: -590.147 where: short stacking energy: -244.940 Base-Backbone interact. energy: -0.240 local terms energy: -239.997804 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -69.638 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -828.873361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.873361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.395079 (E_RNA) where: Base-Base interactions energy: -590.664 where: short stacking energy: -260.924 Base-Backbone interact. energy: -1.829 local terms energy: -255.902162 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: 19.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -756.502255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.502255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.957163 (E_RNA) where: Base-Base interactions energy: -512.292 where: short stacking energy: -203.707 Base-Backbone interact. energy: 0.214 local terms energy: -245.879114 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -63.408 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -738.153721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.153721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.815230 (E_RNA) where: Base-Base interactions energy: -534.576 where: short stacking energy: -217.768 Base-Backbone interact. energy: 0.233 local terms energy: -211.472468 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -726.270894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.270894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.053035 (E_RNA) where: Base-Base interactions energy: -534.750 where: short stacking energy: -216.986 Base-Backbone interact. energy: -0.545 local terms energy: -211.758741 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: 20.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -687.051074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.051074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.022383 (E_RNA) where: Base-Base interactions energy: -512.169 where: short stacking energy: -195.412 Base-Backbone interact. energy: 2.174 local terms energy: -179.027179 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -729.408879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.408879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.080123 (E_RNA) where: Base-Base interactions energy: -533.740 where: short stacking energy: -209.390 Base-Backbone interact. energy: -0.067 local terms energy: -197.272952 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -641.241252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.241252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.328210 (E_RNA) where: Base-Base interactions energy: -470.490 where: short stacking energy: -180.163 Base-Backbone interact. energy: -1.204 local terms energy: -178.633829 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -873.383838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.383838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.639983 (E_RNA) where: Base-Base interactions energy: -617.525 where: short stacking energy: -254.283 Base-Backbone interact. energy: -0.417 local terms energy: -265.697882 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -75.480 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -862.117795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.117795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.101326 (E_RNA) where: Base-Base interactions energy: -621.374 where: short stacking energy: -246.590 Base-Backbone interact. energy: 0.473 local terms energy: -248.200029 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -803.143426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.143426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.302162 (E_RNA) where: Base-Base interactions energy: -579.965 where: short stacking energy: -246.344 Base-Backbone interact. energy: 0.456 local terms energy: -229.792843 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -819.822672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.822672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.804317 (E_RNA) where: Base-Base interactions energy: -592.683 where: short stacking energy: -256.857 Base-Backbone interact. energy: -0.686 local terms energy: -242.435846 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 15.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -767.847264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.847264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.356548 (E_RNA) where: Base-Base interactions energy: -552.717 where: short stacking energy: -212.807 Base-Backbone interact. energy: -1.362 local terms energy: -218.276947 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -56.237 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -736.453325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.453325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.092040 (E_RNA) where: Base-Base interactions energy: -540.242 where: short stacking energy: -204.199 Base-Backbone interact. energy: -0.939 local terms energy: -217.911062 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 22.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -743.475097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.475097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.030804 (E_RNA) where: Base-Base interactions energy: -535.984 where: short stacking energy: -220.493 Base-Backbone interact. energy: -0.751 local terms energy: -212.295852 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -61.623 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -734.888876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.888876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.304129 (E_RNA) where: Base-Base interactions energy: -535.297 where: short stacking energy: -208.738 Base-Backbone interact. energy: -1.263 local terms energy: -199.743841 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -681.049234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.049234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.495059 (E_RNA) where: Base-Base interactions energy: -492.325 where: short stacking energy: -198.905 Base-Backbone interact. energy: -0.210 local terms energy: -188.960159 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -625.887089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.887089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.828149 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -176.057 Base-Backbone interact. energy: -0.997 local terms energy: -197.956494 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 13.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -885.658184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.658184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.883105 (E_RNA) where: Base-Base interactions energy: -627.834 where: short stacking energy: -269.956 Base-Backbone interact. energy: -0.750 local terms energy: -265.299053 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -76.279 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -860.700584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.700584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.385245 (E_RNA) where: Base-Base interactions energy: -616.375 where: short stacking energy: -253.828 Base-Backbone interact. energy: 1.858 local terms energy: -261.868909 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 15.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -839.372045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.372045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.698672 (E_RNA) where: Base-Base interactions energy: -616.470 where: short stacking energy: -264.879 Base-Backbone interact. energy: -0.334 local terms energy: -237.894475 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: 15.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -815.785113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.785113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.670632 (E_RNA) where: Base-Base interactions energy: -571.709 where: short stacking energy: -234.667 Base-Backbone interact. energy: -0.224 local terms energy: -249.737258 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -73.551 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -788.514360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.514360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.966161 (E_RNA) where: Base-Base interactions energy: -552.502 where: short stacking energy: -215.517 Base-Backbone interact. energy: -0.764 local terms energy: -235.700858 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -726.548721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.548721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.466066 (E_RNA) where: Base-Base interactions energy: -518.046 where: short stacking energy: -203.044 Base-Backbone interact. energy: -0.942 local terms energy: -222.478101 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 14.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -742.187241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.187241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.072633 (E_RNA) where: Base-Base interactions energy: -537.536 where: short stacking energy: -206.095 Base-Backbone interact. energy: 1.883 local terms energy: -212.419925 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -55.226 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -717.144725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.144725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.229314 (E_RNA) where: Base-Base interactions energy: -508.773 where: short stacking energy: -217.724 Base-Backbone interact. energy: -0.383 local terms energy: -211.073111 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -693.472814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.472814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.141439 (E_RNA) where: Base-Base interactions energy: -504.273 where: short stacking energy: -191.941 Base-Backbone interact. energy: 1.607 local terms energy: -199.475846 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -614.940070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.940070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.158544 (E_RNA) where: Base-Base interactions energy: -458.965 where: short stacking energy: -185.626 Base-Backbone interact. energy: -0.479 local terms energy: -161.714874 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -873.240952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.240952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.521348 (E_RNA) where: Base-Base interactions energy: -621.368 where: short stacking energy: -262.902 Base-Backbone interact. energy: -1.606 local terms energy: -258.546720 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -75.092 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -853.543657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.543657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.435641 (E_RNA) where: Base-Base interactions energy: -608.392 where: short stacking energy: -248.961 Base-Backbone interact. energy: 2.912 local terms energy: -254.955438 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -74.615 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -858.047069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.047069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.992307 (E_RNA) where: Base-Base interactions energy: -611.385 where: short stacking energy: -246.206 Base-Backbone interact. energy: 1.294 local terms energy: -262.900610 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: 14.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -807.556208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.556208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.656983 (E_RNA) where: Base-Base interactions energy: -568.427 where: short stacking energy: -240.295 Base-Backbone interact. energy: -1.053 local terms energy: -244.176509 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -69.242 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -779.350023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.350023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.197045 (E_RNA) where: Base-Base interactions energy: -558.178 where: short stacking energy: -224.028 Base-Backbone interact. energy: 9.419 local terms energy: -231.438602 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -724.666385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.666385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.792451 (E_RNA) where: Base-Base interactions energy: -527.115 where: short stacking energy: -211.881 Base-Backbone interact. energy: 2.256 local terms energy: -210.933901 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -717.319169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.319169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.895522 (E_RNA) where: Base-Base interactions energy: -508.615 where: short stacking energy: -202.872 Base-Backbone interact. energy: -2.062 local terms energy: -209.218837 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -695.740366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.740366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.622068 (E_RNA) where: Base-Base interactions energy: -505.595 where: short stacking energy: -192.109 Base-Backbone interact. energy: 1.469 local terms energy: -199.496840 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -697.301148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.301148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.368341 (E_RNA) where: Base-Base interactions energy: -492.961 where: short stacking energy: -187.995 Base-Backbone interact. energy: -0.205 local terms energy: -207.202799 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -674.095084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.095084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.372811 (E_RNA) where: Base-Base interactions energy: -491.739 where: short stacking energy: -184.316 Base-Backbone interact. energy: -0.947 local terms energy: -182.686036 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -866.515132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.515132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.085217 (E_RNA) where: Base-Base interactions energy: -607.565 where: short stacking energy: -244.698 Base-Backbone interact. energy: -2.051 local terms energy: -262.468818 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -75.679 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -861.219488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.219488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.008573 (E_RNA) where: Base-Base interactions energy: -612.114 where: short stacking energy: -259.508 Base-Backbone interact. energy: -0.188 local terms energy: -255.706626 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -72.537 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -843.013000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.013000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.706815 (E_RNA) where: Base-Base interactions energy: -605.178 where: short stacking energy: -249.053 Base-Backbone interact. energy: -0.593 local terms energy: -249.936012 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: 12.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -803.048262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.048262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.495821 (E_RNA) where: Base-Base interactions energy: -576.864 where: short stacking energy: -240.611 Base-Backbone interact. energy: 1.059 local terms energy: -231.691413 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -771.648293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.648293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.885800 (E_RNA) where: Base-Base interactions energy: -543.276 where: short stacking energy: -216.785 Base-Backbone interact. energy: -1.765 local terms energy: -226.844776 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -729.731987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.731987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.539023 (E_RNA) where: Base-Base interactions energy: -535.078 where: short stacking energy: -218.976 Base-Backbone interact. energy: -0.616 local terms energy: -206.845262 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 12.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -703.795921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.795921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.462242 (E_RNA) where: Base-Base interactions energy: -494.340 where: short stacking energy: -188.578 Base-Backbone interact. energy: 2.762 local terms energy: -218.883959 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -707.023239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.023239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.555771 (E_RNA) where: Base-Base interactions energy: -505.163 where: short stacking energy: -197.550 Base-Backbone interact. energy: 0.953 local terms energy: -205.346468 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -689.989557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.989557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.144771 (E_RNA) where: Base-Base interactions energy: -488.750 where: short stacking energy: -188.566 Base-Backbone interact. energy: -0.275 local terms energy: -211.119036 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -639.039089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.039089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.348441 (E_RNA) where: Base-Base interactions energy: -452.389 where: short stacking energy: -171.056 Base-Backbone interact. energy: -1.020 local terms energy: -193.939955 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -864.842965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.842965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.837447 (E_RNA) where: Base-Base interactions energy: -618.701 where: short stacking energy: -265.481 Base-Backbone interact. energy: 0.685 local terms energy: -258.821685 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -75.548 Dist. restrs. and SS energy: 11.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -851.350567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.350567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.815978 (E_RNA) where: Base-Base interactions energy: -607.414 where: short stacking energy: -256.464 Base-Backbone interact. energy: -0.279 local terms energy: -260.123226 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -78.217 Dist. restrs. and SS energy: 16.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -834.702130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.702130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.462848 (E_RNA) where: Base-Base interactions energy: -598.523 where: short stacking energy: -249.250 Base-Backbone interact. energy: -0.654 local terms energy: -242.285426 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -820.910108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.910108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.595787 (E_RNA) where: Base-Base interactions energy: -584.228 where: short stacking energy: -239.628 Base-Backbone interact. energy: -2.225 local terms energy: -246.143452 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: 11.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -781.283104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.283104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.463171 (E_RNA) where: Base-Base interactions energy: -551.275 where: short stacking energy: -214.922 Base-Backbone interact. energy: 0.712 local terms energy: -230.899865 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -727.596293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.596293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.491310 (E_RNA) where: Base-Base interactions energy: -518.470 where: short stacking energy: -200.937 Base-Backbone interact. energy: -2.584 local terms energy: -218.437327 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 11.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -744.771175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.771175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.756523 (E_RNA) where: Base-Base interactions energy: -517.034 where: short stacking energy: -194.179 Base-Backbone interact. energy: 0.825 local terms energy: -232.547328 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -713.966110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.966110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.432947 (E_RNA) where: Base-Base interactions energy: -522.026 where: short stacking energy: -212.626 Base-Backbone interact. energy: -0.287 local terms energy: -199.120784 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -686.015158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.015158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.651469 (E_RNA) where: Base-Base interactions energy: -489.199 where: short stacking energy: -183.797 Base-Backbone interact. energy: -0.432 local terms energy: -200.019825 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -655.320182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.320182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.909282 (E_RNA) where: Base-Base interactions energy: -446.961 where: short stacking energy: -173.808 Base-Backbone interact. energy: -1.075 local terms energy: -208.873648 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -873.458565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.458565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.233568 (E_RNA) where: Base-Base interactions energy: -619.983 where: short stacking energy: -262.696 Base-Backbone interact. energy: -0.823 local terms energy: -267.428083 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -80.924 Dist. restrs. and SS energy: 14.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -861.628206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.628206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.297838 (E_RNA) where: Base-Base interactions energy: -615.676 where: short stacking energy: -259.767 Base-Backbone interact. energy: 2.873 local terms energy: -259.494412 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -851.592025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.592025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.500967 (E_RNA) where: Base-Base interactions energy: -610.067 where: short stacking energy: -251.701 Base-Backbone interact. energy: 0.249 local terms energy: -252.682523 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -72.402 Dist. restrs. and SS energy: 10.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -823.279871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.279871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.899709 (E_RNA) where: Base-Base interactions energy: -591.524 where: short stacking energy: -256.153 Base-Backbone interact. energy: -0.181 local terms energy: -243.194808 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -77.595 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -723.926409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.926409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.226099 (E_RNA) where: Base-Base interactions energy: -521.838 where: short stacking energy: -215.749 Base-Backbone interact. energy: -1.129 local terms energy: -211.258689 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -763.093066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.093066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.575040 (E_RNA) where: Base-Base interactions energy: -543.603 where: short stacking energy: -208.640 Base-Backbone interact. energy: 0.074 local terms energy: -220.046205 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -717.739231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.739231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.840228 (E_RNA) where: Base-Base interactions energy: -525.237 where: short stacking energy: -204.883 Base-Backbone interact. energy: 1.694 local terms energy: -202.297892 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -716.220162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.220162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.936170 (E_RNA) where: Base-Base interactions energy: -511.268 where: short stacking energy: -203.102 Base-Backbone interact. energy: -1.045 local terms energy: -205.623873 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -695.642536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.642536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.285476 (E_RNA) where: Base-Base interactions energy: -492.856 where: short stacking energy: -187.331 Base-Backbone interact. energy: -0.253 local terms energy: -203.176699 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -645.121597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.121597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.624482 (E_RNA) where: Base-Base interactions energy: -460.599 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.492 local terms energy: -191.533615 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -870.735778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.735778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.730735 (E_RNA) where: Base-Base interactions energy: -619.563 where: short stacking energy: -261.858 Base-Backbone interact. energy: -0.134 local terms energy: -264.033563 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -851.021048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.021048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.376216 (E_RNA) where: Base-Base interactions energy: -615.881 where: short stacking energy: -254.219 Base-Backbone interact. energy: -1.407 local terms energy: -245.088269 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -77.337 Dist. restrs. and SS energy: 11.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -859.791474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.791474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.459585 (E_RNA) where: Base-Base interactions energy: -618.633 where: short stacking energy: -246.924 Base-Backbone interact. energy: 1.155 local terms energy: -247.980851 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -74.173 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -825.709143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.709143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.536920 (E_RNA) where: Base-Base interactions energy: -595.731 where: short stacking energy: -243.460 Base-Backbone interact. energy: 1.292 local terms energy: -246.097841 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -73.160 Dist. restrs. and SS energy: 14.828 (S_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: 329 Temperature: 1.100000 Total energy: -742.873375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.873375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.524071 (E_RNA) where: Base-Base interactions energy: -524.087 where: short stacking energy: -201.817 Base-Backbone interact. energy: -2.400 local terms energy: -226.037120 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -761.681141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.681141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.160361 (E_RNA) where: Base-Base interactions energy: -543.160 where: short stacking energy: -209.700 Base-Backbone interact. energy: -1.175 local terms energy: -217.825210 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -62.561 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -729.977573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.977573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.750131 (E_RNA) where: Base-Base interactions energy: -519.547 where: short stacking energy: -201.114 Base-Backbone interact. energy: -0.704 local terms energy: -215.499190 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -697.480621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.480621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.571083 (E_RNA) where: Base-Base interactions energy: -501.806 where: short stacking energy: -193.906 Base-Backbone interact. energy: -0.756 local terms energy: -196.008713 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -675.570895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.570895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.194778 (E_RNA) where: Base-Base interactions energy: -478.103 where: short stacking energy: -180.177 Base-Backbone interact. energy: -1.232 local terms energy: -199.860133 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -645.116427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.116427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.251320 (E_RNA) where: Base-Base interactions energy: -475.345 where: short stacking energy: -187.386 Base-Backbone interact. energy: 0.290 local terms energy: -176.195651 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -860.878126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.878126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.803083 (E_RNA) where: Base-Base interactions energy: -613.687 where: short stacking energy: -255.591 Base-Backbone interact. energy: 0.166 local terms energy: -252.282530 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -72.417 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -860.776453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.776453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.339055 (E_RNA) where: Base-Base interactions energy: -608.209 where: short stacking energy: -242.223 Base-Backbone interact. energy: -1.326 local terms energy: -261.804859 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -833.969048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.969048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.284944 (E_RNA) where: Base-Base interactions energy: -601.564 where: short stacking energy: -249.165 Base-Backbone interact. energy: 1.676 local terms energy: -247.396953 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -70.008 Dist. restrs. and SS energy: 13.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -820.417423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.417423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.803612 (E_RNA) where: Base-Base interactions energy: -600.708 where: short stacking energy: -247.115 Base-Backbone interact. energy: -0.712 local terms energy: -225.383768 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -70.956 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -788.110026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.110026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.108376 (E_RNA) where: Base-Base interactions energy: -577.467 where: short stacking energy: -226.167 Base-Backbone interact. energy: -0.425 local terms energy: -211.216504 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -721.897897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.897897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.398605 (E_RNA) where: Base-Base interactions energy: -531.669 where: short stacking energy: -199.961 Base-Backbone interact. energy: -1.034 local terms energy: -201.696143 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 12.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -725.347201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.347201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.985123 (E_RNA) where: Base-Base interactions energy: -502.217 where: short stacking energy: -207.718 Base-Backbone interact. energy: -0.062 local terms energy: -224.705663 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -697.275851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.275851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.077957 (E_RNA) where: Base-Base interactions energy: -500.967 where: short stacking energy: -203.878 Base-Backbone interact. energy: -0.343 local terms energy: -200.767764 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -677.665670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.665670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.700255 (E_RNA) where: Base-Base interactions energy: -494.338 where: short stacking energy: -195.590 Base-Backbone interact. energy: -0.347 local terms energy: -187.015128 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -657.610396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.610396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.892989 (E_RNA) where: Base-Base interactions energy: -468.605 where: short stacking energy: -182.826 Base-Backbone interact. energy: -0.159 local terms energy: -195.128264 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -863.599657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.599657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.519720 (E_RNA) where: Base-Base interactions energy: -616.995 where: short stacking energy: -256.222 Base-Backbone interact. energy: 0.315 local terms energy: -250.839363 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -70.722 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -853.843431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.843431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.575791 (E_RNA) where: Base-Base interactions energy: -610.210 where: short stacking energy: -262.499 Base-Backbone interact. energy: 0.182 local terms energy: -254.546832 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -77.507 Dist. restrs. and SS energy: 10.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -847.675801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.675801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.174947 (E_RNA) where: Base-Base interactions energy: -618.318 where: short stacking energy: -254.984 Base-Backbone interact. energy: 2.711 local terms energy: -243.568435 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: 11.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -819.869861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.869861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.268638 (E_RNA) where: Base-Base interactions energy: -585.649 where: short stacking energy: -237.201 Base-Backbone interact. energy: -0.842 local terms energy: -238.777685 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -71.470 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -774.448867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.448867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.982420 (E_RNA) where: Base-Base interactions energy: -550.043 where: short stacking energy: -214.289 Base-Backbone interact. energy: -0.795 local terms energy: -224.144978 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -738.501608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.501608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.472367 (E_RNA) where: Base-Base interactions energy: -527.931 where: short stacking energy: -205.783 Base-Backbone interact. energy: -0.246 local terms energy: -215.296164 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -692.737128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.737128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.723761 (E_RNA) where: Base-Base interactions energy: -491.939 where: short stacking energy: -194.898 Base-Backbone interact. energy: -0.674 local terms energy: -211.110493 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -684.546033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.546033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.262549 (E_RNA) where: Base-Base interactions energy: -503.813 where: short stacking energy: -198.466 Base-Backbone interact. energy: -0.281 local terms energy: -188.168242 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 7.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -629.053234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.053234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.040486 (E_RNA) where: Base-Base interactions energy: -452.887 where: short stacking energy: -176.820 Base-Backbone interact. energy: -1.742 local terms energy: -188.411651 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 13.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -668.671902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.671902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.306202 (E_RNA) where: Base-Base interactions energy: -462.851 where: short stacking energy: -188.480 Base-Backbone interact. energy: -0.138 local terms energy: -209.316410 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -878.234194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.234194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.863834 (E_RNA) where: Base-Base interactions energy: -617.005 where: short stacking energy: -248.749 Base-Backbone interact. energy: -0.623 local terms energy: -266.235099 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -862.550177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.550177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.818540 (E_RNA) where: Base-Base interactions energy: -615.212 where: short stacking energy: -257.228 Base-Backbone interact. energy: 0.796 local terms energy: -259.402123 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -76.037 Dist. restrs. and SS energy: 11.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -847.464153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.464153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.207225 (E_RNA) where: Base-Base interactions energy: -610.788 where: short stacking energy: -243.506 Base-Backbone interact. energy: -0.401 local terms energy: -242.018693 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -812.947535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.947535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.281884 (E_RNA) where: Base-Base interactions energy: -588.609 where: short stacking energy: -245.303 Base-Backbone interact. energy: -0.621 local terms energy: -239.052196 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 15.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -767.634972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.634972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.135063 (E_RNA) where: Base-Base interactions energy: -563.929 where: short stacking energy: -225.512 Base-Backbone interact. energy: -1.210 local terms energy: -202.995970 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -735.430456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.430456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.717312 (E_RNA) where: Base-Base interactions energy: -524.472 where: short stacking energy: -207.944 Base-Backbone interact. energy: -0.542 local terms energy: -214.702891 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -750.763388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.763388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.370158 (E_RNA) where: Base-Base interactions energy: -543.986 where: short stacking energy: -214.314 Base-Backbone interact. energy: -0.675 local terms energy: -211.709250 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -58.959 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -684.463852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.463852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.866615 (E_RNA) where: Base-Base interactions energy: -488.651 where: short stacking energy: -183.981 Base-Backbone interact. energy: 0.955 local terms energy: -208.170560 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -696.841478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.841478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.568949 (E_RNA) where: Base-Base interactions energy: -514.325 where: short stacking energy: -203.214 Base-Backbone interact. energy: -0.430 local terms energy: -184.814501 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -636.040397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.040397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.441378 (E_RNA) where: Base-Base interactions energy: -473.911 where: short stacking energy: -192.256 Base-Backbone interact. energy: -1.639 local terms energy: -165.891435 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -877.216982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.216982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.216027 (E_RNA) where: Base-Base interactions energy: -607.758 where: short stacking energy: -257.834 Base-Backbone interact. energy: 0.290 local terms energy: -274.748280 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -76.758 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -867.302997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.302997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.329540 (E_RNA) where: Base-Base interactions energy: -617.045 where: short stacking energy: -259.305 Base-Backbone interact. energy: 3.314 local terms energy: -264.598110 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -77.284 Dist. restrs. and SS energy: 11.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -851.936808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.936808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.426997 (E_RNA) where: Base-Base interactions energy: -612.237 where: short stacking energy: -246.915 Base-Backbone interact. energy: -0.405 local terms energy: -242.785507 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -826.912539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.912539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.162808 (E_RNA) where: Base-Base interactions energy: -590.415 where: short stacking energy: -246.273 Base-Backbone interact. energy: -0.792 local terms energy: -252.955111 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -71.603 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -776.200116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.200116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.533677 (E_RNA) where: Base-Base interactions energy: -556.767 where: short stacking energy: -219.364 Base-Backbone interact. energy: 2.068 local terms energy: -222.834828 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -754.653042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.653042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.961446 (E_RNA) where: Base-Base interactions energy: -533.038 where: short stacking energy: -200.450 Base-Backbone interact. energy: -0.939 local terms energy: -224.984763 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -736.327478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.327478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.443547 (E_RNA) where: Base-Base interactions energy: -533.640 where: short stacking energy: -220.600 Base-Backbone interact. energy: 0.106 local terms energy: -207.909451 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -720.509472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.509472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.386263 (E_RNA) where: Base-Base interactions energy: -519.872 where: short stacking energy: -214.579 Base-Backbone interact. energy: 0.687 local terms energy: -207.201418 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -667.413949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.413949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.150439 (E_RNA) where: Base-Base interactions energy: -473.968 where: short stacking energy: -177.218 Base-Backbone interact. energy: -0.978 local terms energy: -201.204730 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 8.736 (S_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: 333 Temperature: 1.350000 Total energy: -641.547763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.547763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.614131 (E_RNA) where: Base-Base interactions energy: -462.243 where: short stacking energy: -190.939 Base-Backbone interact. energy: 0.267 local terms energy: -188.638451 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -878.339450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.339450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.210351 (E_RNA) where: Base-Base interactions energy: -621.267 where: short stacking energy: -242.515 Base-Backbone interact. energy: -0.348 local terms energy: -261.595489 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -71.976 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -865.033731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.033731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.605093 (E_RNA) where: Base-Base interactions energy: -609.055 where: short stacking energy: -257.303 Base-Backbone interact. energy: -0.611 local terms energy: -266.938406 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: 11.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -834.423475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.423475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.206273 (E_RNA) where: Base-Base interactions energy: -619.397 where: short stacking energy: -246.822 Base-Backbone interact. energy: -0.547 local terms energy: -222.262205 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -832.926633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.926633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.329492 (E_RNA) where: Base-Base interactions energy: -601.405 where: short stacking energy: -243.320 Base-Backbone interact. energy: 4.640 local terms energy: -241.565246 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -779.315100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.315100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.151476 (E_RNA) where: Base-Base interactions energy: -549.199 where: short stacking energy: -222.885 Base-Backbone interact. energy: -2.271 local terms energy: -229.681198 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -61.582 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -741.947629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.947629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.007265 (E_RNA) where: Base-Base interactions energy: -526.993 where: short stacking energy: -205.006 Base-Backbone interact. energy: 0.379 local terms energy: -221.393543 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -727.421024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.421024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.176140 (E_RNA) where: Base-Base interactions energy: -517.046 where: short stacking energy: -204.227 Base-Backbone interact. energy: -0.533 local terms energy: -213.597031 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -657.056128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.056128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.709717 (E_RNA) where: Base-Base interactions energy: -451.290 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.131 local terms energy: -211.288426 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -682.332161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.332161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.578376 (E_RNA) where: Base-Base interactions energy: -486.324 where: short stacking energy: -186.795 Base-Backbone interact. energy: 2.073 local terms energy: -206.326989 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -665.997492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.997492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.940662 (E_RNA) where: Base-Base interactions energy: -470.992 where: short stacking energy: -191.269 Base-Backbone interact. energy: -3.385 local terms energy: -200.563806 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -872.445764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.445764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.194513 (E_RNA) where: Base-Base interactions energy: -612.860 where: short stacking energy: -247.176 Base-Backbone interact. energy: -0.102 local terms energy: -264.232021 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -71.450 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -858.428869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.428869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.445655 (E_RNA) where: Base-Base interactions energy: -614.429 where: short stacking energy: -250.920 Base-Backbone interact. energy: -0.806 local terms energy: -250.210562 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -833.277288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.277288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.906811 (E_RNA) where: Base-Base interactions energy: -591.800 where: short stacking energy: -247.883 Base-Backbone interact. energy: -1.372 local terms energy: -249.734648 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -77.296 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -795.003361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.003361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.907710 (E_RNA) where: Base-Base interactions energy: -568.028 where: short stacking energy: -223.893 Base-Backbone interact. energy: -0.678 local terms energy: -227.201216 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -814.741802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.741802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.000524 (E_RNA) where: Base-Base interactions energy: -581.235 where: short stacking energy: -241.983 Base-Backbone interact. energy: -0.613 local terms energy: -242.151897 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -69.445 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -773.983585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.983585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.431018 (E_RNA) where: Base-Base interactions energy: -560.441 where: short stacking energy: -225.479 Base-Backbone interact. energy: -1.288 local terms energy: -216.701979 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -710.889090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.889090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.965267 (E_RNA) where: Base-Base interactions energy: -510.896 where: short stacking energy: -195.520 Base-Backbone interact. energy: -3.261 local terms energy: -200.808107 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -680.098802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.098802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.892210 (E_RNA) where: Base-Base interactions energy: -491.068 where: short stacking energy: -191.944 Base-Backbone interact. energy: -1.105 local terms energy: -192.719070 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -642.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.530265 (E_RNA) where: Base-Base interactions energy: -456.996 where: short stacking energy: -176.771 Base-Backbone interact. energy: 0.064 local terms energy: -188.597655 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -640.189101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.189101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.219174 (E_RNA) where: Base-Base interactions energy: -464.678 where: short stacking energy: -180.113 Base-Backbone interact. energy: 2.719 local terms energy: -184.260434 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -887.715730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.715730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.081473 (E_RNA) where: Base-Base interactions energy: -625.859 where: short stacking energy: -262.851 Base-Backbone interact. energy: -0.249 local terms energy: -265.973294 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -847.335837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.335837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.865158 (E_RNA) where: Base-Base interactions energy: -602.324 where: short stacking energy: -241.322 Base-Backbone interact. energy: -0.384 local terms energy: -251.156773 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -819.335839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.335839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.014791 (E_RNA) where: Base-Base interactions energy: -596.608 where: short stacking energy: -239.565 Base-Backbone interact. energy: -0.012 local terms energy: -230.395517 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -792.252599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.252599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.081210 (E_RNA) where: Base-Base interactions energy: -574.718 where: short stacking energy: -224.230 Base-Backbone interact. energy: -2.440 local terms energy: -216.923633 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -815.833924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.833924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.226605 (E_RNA) where: Base-Base interactions energy: -596.609 where: short stacking energy: -237.673 Base-Backbone interact. energy: 0.218 local terms energy: -226.836024 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -745.045931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.045931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.719004 (E_RNA) where: Base-Base interactions energy: -537.315 where: short stacking energy: -211.566 Base-Backbone interact. energy: 1.318 local terms energy: -213.722189 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -58.747 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -726.328114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.328114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.162847 (E_RNA) where: Base-Base interactions energy: -532.869 where: short stacking energy: -201.583 Base-Backbone interact. energy: -1.147 local terms energy: -194.146540 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -676.339986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.339986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.134878 (E_RNA) where: Base-Base interactions energy: -489.850 where: short stacking energy: -194.798 Base-Backbone interact. energy: -1.238 local terms energy: -191.046685 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -675.948948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.948948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.211043 (E_RNA) where: Base-Base interactions energy: -480.927 where: short stacking energy: -194.190 Base-Backbone interact. energy: 2.456 local terms energy: -205.739382 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -625.812348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.812348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.037674 (E_RNA) where: Base-Base interactions energy: -466.678 where: short stacking energy: -177.534 Base-Backbone interact. energy: -2.240 local terms energy: -172.119810 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 15.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -875.276780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.276780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.989622 (E_RNA) where: Base-Base interactions energy: -620.269 where: short stacking energy: -257.347 Base-Backbone interact. energy: 0.067 local terms energy: -260.786829 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -75.041 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -830.231504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.231504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.784958 (E_RNA) where: Base-Base interactions energy: -592.192 where: short stacking energy: -248.359 Base-Backbone interact. energy: 0.170 local terms energy: -246.762352 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -72.955 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -844.208315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.208315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.359331 (E_RNA) where: Base-Base interactions energy: -614.968 where: short stacking energy: -245.892 Base-Backbone interact. energy: -1.149 local terms energy: -233.242563 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -814.241538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.241538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.734920 (E_RNA) where: Base-Base interactions energy: -587.752 where: short stacking energy: -238.488 Base-Backbone interact. energy: 0.943 local terms energy: -227.926347 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -811.600202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.600202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.772074 (E_RNA) where: Base-Base interactions energy: -586.827 where: short stacking energy: -243.200 Base-Backbone interact. energy: -0.263 local terms energy: -229.682386 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -770.032603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.032603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.093335 (E_RNA) where: Base-Base interactions energy: -572.991 where: short stacking energy: -228.378 Base-Backbone interact. energy: -0.424 local terms energy: -201.678127 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -62.875 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -735.194881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.194881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.539324 (E_RNA) where: Base-Base interactions energy: -523.900 where: short stacking energy: -211.174 Base-Backbone interact. energy: 2.523 local terms energy: -220.162172 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -665.161951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.161951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.079508 (E_RNA) where: Base-Base interactions energy: -482.124 where: short stacking energy: -189.471 Base-Backbone interact. energy: -0.680 local terms energy: -188.274770 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -646.913341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.913341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.866144 (E_RNA) where: Base-Base interactions energy: -475.884 where: short stacking energy: -193.538 Base-Backbone interact. energy: 0.637 local terms energy: -177.619666 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -630.612845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.612845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.446275 (E_RNA) where: Base-Base interactions energy: -449.738 where: short stacking energy: -172.094 Base-Backbone interact. energy: -1.218 local terms energy: -185.490106 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -866.908154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.908154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.430640 (E_RNA) where: Base-Base interactions energy: -625.904 where: short stacking energy: -258.004 Base-Backbone interact. energy: -0.273 local terms energy: -246.253489 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -855.053374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.053374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.300770 (E_RNA) where: Base-Base interactions energy: -611.969 where: short stacking energy: -233.604 Base-Backbone interact. energy: -2.124 local terms energy: -247.207909 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -853.416492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.416492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.974568 (E_RNA) where: Base-Base interactions energy: -619.546 where: short stacking energy: -250.552 Base-Backbone interact. energy: 0.757 local terms energy: -244.185695 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -72.634 Dist. restrs. and SS energy: 9.558 (S_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: 338 Temperature: 1.050000 Total energy: -802.094858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.094858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.797061 (E_RNA) where: Base-Base interactions energy: -570.445 where: short stacking energy: -230.771 Base-Backbone interact. energy: -1.817 local terms energy: -230.534240 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -789.776600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.776600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.154058 (E_RNA) where: Base-Base interactions energy: -564.519 where: short stacking energy: -235.417 Base-Backbone interact. energy: -0.422 local terms energy: -231.212663 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -70.774 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -758.240553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.240553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.569986 (E_RNA) where: Base-Base interactions energy: -540.943 where: short stacking energy: -225.437 Base-Backbone interact. energy: -1.283 local terms energy: -223.344262 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -741.739130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.739130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.765439 (E_RNA) where: Base-Base interactions energy: -533.132 where: short stacking energy: -216.903 Base-Backbone interact. energy: -2.752 local terms energy: -210.881144 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -692.231466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.231466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.947028 (E_RNA) where: Base-Base interactions energy: -490.883 where: short stacking energy: -196.934 Base-Backbone interact. energy: -1.208 local terms energy: -210.855942 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 10.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -670.998536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.998536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.148285 (E_RNA) where: Base-Base interactions energy: -475.424 where: short stacking energy: -177.673 Base-Backbone interact. energy: -1.526 local terms energy: -198.198609 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -623.230442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.230442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.126150 (E_RNA) where: Base-Base interactions energy: -455.318 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.778 local terms energy: -174.030574 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -861.617066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.617066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.255587 (E_RNA) where: Base-Base interactions energy: -610.803 where: short stacking energy: -243.816 Base-Backbone interact. energy: -0.164 local terms energy: -259.288829 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -71.215 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -857.691189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.691189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.472779 (E_RNA) where: Base-Base interactions energy: -613.696 where: short stacking energy: -253.820 Base-Backbone interact. energy: 1.696 local terms energy: -258.473530 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -79.082 Dist. restrs. and SS energy: 12.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -839.602881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.602881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.630332 (E_RNA) where: Base-Base interactions energy: -596.135 where: short stacking energy: -240.457 Base-Backbone interact. energy: -1.893 local terms energy: -248.603028 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -826.891756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.891756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.277181 (E_RNA) where: Base-Base interactions energy: -596.091 where: short stacking energy: -250.994 Base-Backbone interact. energy: -0.982 local terms energy: -235.204428 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -70.024 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -795.762693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.762693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.484899 (E_RNA) where: Base-Base interactions energy: -567.773 where: short stacking energy: -238.161 Base-Backbone interact. energy: -0.532 local terms energy: -228.180028 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -748.022576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.022576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.930375 (E_RNA) where: Base-Base interactions energy: -524.678 where: short stacking energy: -215.029 Base-Backbone interact. energy: -0.227 local terms energy: -230.026262 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -718.911126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.911126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.031750 (E_RNA) where: Base-Base interactions energy: -517.185 where: short stacking energy: -211.824 Base-Backbone interact. energy: -1.644 local terms energy: -205.202847 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -682.096086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.096086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.594560 (E_RNA) where: Base-Base interactions energy: -491.415 where: short stacking energy: -184.747 Base-Backbone interact. energy: -0.653 local terms energy: -192.526854 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -647.952548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.952548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.362039 (E_RNA) where: Base-Base interactions energy: -452.117 where: short stacking energy: -178.712 Base-Backbone interact. energy: 0.766 local terms energy: -207.011087 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -638.331723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.331723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.693026 (E_RNA) where: Base-Base interactions energy: -453.522 where: short stacking energy: -178.423 Base-Backbone interact. energy: -3.862 local terms energy: -192.309132 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 11.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -866.437578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.437578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.991256 (E_RNA) where: Base-Base interactions energy: -624.346 where: short stacking energy: -267.367 Base-Backbone interact. energy: 0.179 local terms energy: -259.823838 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -79.491 Dist. restrs. and SS energy: 17.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -855.410786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.410786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.284292 (E_RNA) where: Base-Base interactions energy: -605.948 where: short stacking energy: -243.864 Base-Backbone interact. energy: -0.465 local terms energy: -256.871335 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -827.595853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.595853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.158210 (E_RNA) where: Base-Base interactions energy: -586.272 where: short stacking energy: -232.019 Base-Backbone interact. energy: 1.486 local terms energy: -248.372340 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -65.765 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -833.076368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.076368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.744837 (E_RNA) where: Base-Base interactions energy: -586.971 where: short stacking energy: -239.675 Base-Backbone interact. energy: -1.440 local terms energy: -252.333609 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -69.804 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -790.016725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.016725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.299229 (E_RNA) where: Base-Base interactions energy: -560.958 where: short stacking energy: -228.779 Base-Backbone interact. energy: -1.140 local terms energy: -237.201857 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -760.304151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.304151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.867832 (E_RNA) where: Base-Base interactions energy: -549.874 where: short stacking energy: -209.207 Base-Backbone interact. energy: 0.986 local terms energy: -212.979669 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -721.744865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.744865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.803588 (E_RNA) where: Base-Base interactions energy: -534.511 where: short stacking energy: -205.049 Base-Backbone interact. energy: 0.042 local terms energy: -188.334467 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -727.887423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.887423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.094027 (E_RNA) where: Base-Base interactions energy: -518.191 where: short stacking energy: -207.762 Base-Backbone interact. energy: -2.778 local terms energy: -209.124913 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -659.866078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.866078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.800946 (E_RNA) where: Base-Base interactions energy: -470.628 where: short stacking energy: -176.022 Base-Backbone interact. energy: -1.251 local terms energy: -198.921853 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -625.277818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.277818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.575329 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -163.365 Base-Backbone interact. energy: 0.536 local terms energy: -186.126547 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -879.052936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.052936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.847981 (E_RNA) where: Base-Base interactions energy: -619.421 where: short stacking energy: -264.437 Base-Backbone interact. energy: -0.541 local terms energy: -273.885916 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: 14.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -857.343107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.343107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.081421 (E_RNA) where: Base-Base interactions energy: -596.735 where: short stacking energy: -245.969 Base-Backbone interact. energy: -0.557 local terms energy: -266.790223 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -73.983 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -831.859023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.859023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.917765 (E_RNA) where: Base-Base interactions energy: -597.781 where: short stacking energy: -236.116 Base-Backbone interact. energy: -1.090 local terms energy: -242.046736 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 9.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -828.654253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.654253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.271971 (E_RNA) where: Base-Base interactions energy: -607.561 where: short stacking energy: -246.402 Base-Backbone interact. energy: 0.828 local terms energy: -225.539251 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -65.591 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -792.529324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.529324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.726533 (E_RNA) where: Base-Base interactions energy: -552.705 where: short stacking energy: -221.756 Base-Backbone interact. energy: -0.653 local terms energy: -247.368945 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -753.139187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.139187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.685276 (E_RNA) where: Base-Base interactions energy: -549.143 where: short stacking energy: -205.595 Base-Backbone interact. energy: -0.924 local terms energy: -206.618429 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -764.082241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.082241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.970551 (E_RNA) where: Base-Base interactions energy: -556.916 where: short stacking energy: -199.279 Base-Backbone interact. energy: -1.058 local terms energy: -206.995932 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -722.861970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.861970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.888253 (E_RNA) where: Base-Base interactions energy: -519.143 where: short stacking energy: -197.981 Base-Backbone interact. energy: 0.991 local terms energy: -207.737226 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -679.936566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.936566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.824171 (E_RNA) where: Base-Base interactions energy: -493.052 where: short stacking energy: -195.192 Base-Backbone interact. energy: -0.693 local terms energy: -194.079856 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -670.790212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.790212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.210903 (E_RNA) where: Base-Base interactions energy: -482.972 where: short stacking energy: -190.689 Base-Backbone interact. energy: -0.490 local terms energy: -193.748738 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -881.293099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.293099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.232443 (E_RNA) where: Base-Base interactions energy: -626.382 where: short stacking energy: -267.031 Base-Backbone interact. energy: 1.028 local terms energy: -269.878694 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: 13.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -850.080932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.080932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.101409 (E_RNA) where: Base-Base interactions energy: -595.811 where: short stacking energy: -251.608 Base-Backbone interact. energy: -0.229 local terms energy: -263.061148 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -74.331 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -832.302491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.302491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.710411 (E_RNA) where: Base-Base interactions energy: -592.803 where: short stacking energy: -242.021 Base-Backbone interact. energy: -0.468 local terms energy: -245.439589 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -69.267 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -824.131171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.131171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.030825 (E_RNA) where: Base-Base interactions energy: -595.239 where: short stacking energy: -234.044 Base-Backbone interact. energy: -0.446 local terms energy: -234.345438 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -793.788409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.788409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.515414 (E_RNA) where: Base-Base interactions energy: -579.989 where: short stacking energy: -231.767 Base-Backbone interact. energy: -0.160 local terms energy: -215.366331 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -760.109002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.109002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.285473 (E_RNA) where: Base-Base interactions energy: -543.911 where: short stacking energy: -224.350 Base-Backbone interact. energy: -0.496 local terms energy: -224.879159 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: 9.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -751.089702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.089702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.935074 (E_RNA) where: Base-Base interactions energy: -544.530 where: short stacking energy: -205.010 Base-Backbone interact. energy: -0.964 local terms energy: -206.441791 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -738.695451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.695451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.043744 (E_RNA) where: Base-Base interactions energy: -520.573 where: short stacking energy: -212.796 Base-Backbone interact. energy: 0.919 local terms energy: -222.389844 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -680.893986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.893986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.277867 (E_RNA) where: Base-Base interactions energy: -497.918 where: short stacking energy: -184.370 Base-Backbone interact. energy: 1.234 local terms energy: -196.593354 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 12.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -621.175688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.175688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.687292 (E_RNA) where: Base-Base interactions energy: -454.313 where: short stacking energy: -176.946 Base-Backbone interact. energy: -1.590 local terms energy: -176.783872 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -864.353315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.353315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.861049 (E_RNA) where: Base-Base interactions energy: -604.673 where: short stacking energy: -259.874 Base-Backbone interact. energy: 0.408 local terms energy: -269.596062 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -76.407 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -868.270675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.270675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.577952 (E_RNA) where: Base-Base interactions energy: -613.677 where: short stacking energy: -258.676 Base-Backbone interact. energy: 1.551 local terms energy: -261.452182 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -71.307 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -839.259342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.259342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.709931 (E_RNA) where: Base-Base interactions energy: -591.620 where: short stacking energy: -239.801 Base-Backbone interact. energy: 0.068 local terms energy: -257.157761 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -74.842 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -830.196230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.196230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.072175 (E_RNA) where: Base-Base interactions energy: -596.218 where: short stacking energy: -246.254 Base-Backbone interact. energy: -0.062 local terms energy: -239.792482 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -782.192730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.192730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.818339 (E_RNA) where: Base-Base interactions energy: -554.327 where: short stacking energy: -225.251 Base-Backbone interact. energy: 2.779 local terms energy: -232.270603 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -776.453599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.453599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.050274 (E_RNA) where: Base-Base interactions energy: -547.832 where: short stacking energy: -223.527 Base-Backbone interact. energy: -1.082 local terms energy: -237.135869 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -735.653458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.653458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.566399 (E_RNA) where: Base-Base interactions energy: -518.214 where: short stacking energy: -205.902 Base-Backbone interact. energy: -0.318 local terms energy: -219.035243 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -687.545685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.545685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.327697 (E_RNA) where: Base-Base interactions energy: -490.279 where: short stacking energy: -179.357 Base-Backbone interact. energy: -0.948 local terms energy: -200.100500 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 3.782 (S_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: 343 Temperature: 1.300000 Total energy: -666.263837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.263837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.460906 (E_RNA) where: Base-Base interactions energy: -488.831 where: short stacking energy: -188.898 Base-Backbone interact. energy: -0.459 local terms energy: -187.171238 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -652.178201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.178201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.028761 (E_RNA) where: Base-Base interactions energy: -471.760 where: short stacking energy: -187.103 Base-Backbone interact. energy: 2.597 local terms energy: -190.865874 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -879.622187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.622187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.309564 (E_RNA) where: Base-Base interactions energy: -638.534 where: short stacking energy: -255.506 Base-Backbone interact. energy: -1.101 local terms energy: -245.674889 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -851.023292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.023292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.013843 (E_RNA) where: Base-Base interactions energy: -611.488 where: short stacking energy: -256.867 Base-Backbone interact. energy: 0.313 local terms energy: -249.838862 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -850.554633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.554633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.172226 (E_RNA) where: Base-Base interactions energy: -604.481 where: short stacking energy: -257.536 Base-Backbone interact. energy: 1.463 local terms energy: -255.155080 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -71.653 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -814.381961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.381961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.718519 (E_RNA) where: Base-Base interactions energy: -589.507 where: short stacking energy: -245.660 Base-Backbone interact. energy: -1.555 local terms energy: -234.656384 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -794.852409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.852409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.571004 (E_RNA) where: Base-Base interactions energy: -569.753 where: short stacking energy: -225.674 Base-Backbone interact. energy: -0.797 local terms energy: -225.020782 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -767.421904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.421904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.339455 (E_RNA) where: Base-Base interactions energy: -545.932 where: short stacking energy: -216.625 Base-Backbone interact. energy: 5.467 local terms energy: -232.874235 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -753.745346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.745346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.113298 (E_RNA) where: Base-Base interactions energy: -537.369 where: short stacking energy: -215.990 Base-Backbone interact. energy: -1.145 local terms energy: -218.599740 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -707.594087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.594087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.615507 (E_RNA) where: Base-Base interactions energy: -510.904 where: short stacking energy: -197.654 Base-Backbone interact. energy: -0.484 local terms energy: -198.227533 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -642.347208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.347208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.318717 (E_RNA) where: Base-Base interactions energy: -497.187 where: short stacking energy: -191.218 Base-Backbone interact. energy: 3.109 local terms energy: -154.240772 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -656.420088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.420088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.212407 (E_RNA) where: Base-Base interactions energy: -482.529 where: short stacking energy: -193.158 Base-Backbone interact. energy: 1.473 local terms energy: -187.156554 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 11.792 (S_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: 345 Temperature: 0.900000 Total energy: -881.648846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.648846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.914249 (E_RNA) where: Base-Base interactions energy: -628.516 where: short stacking energy: -257.320 Base-Backbone interact. energy: -0.562 local terms energy: -259.836450 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -846.558672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.558672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.925614 (E_RNA) where: Base-Base interactions energy: -611.398 where: short stacking energy: -265.365 Base-Backbone interact. energy: 2.169 local terms energy: -245.696113 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -74.496 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -855.152793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.152793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.613231 (E_RNA) where: Base-Base interactions energy: -608.009 where: short stacking energy: -254.221 Base-Backbone interact. energy: -1.068 local terms energy: -258.536138 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: 12.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -818.779152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.779152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.187751 (E_RNA) where: Base-Base interactions energy: -588.093 where: short stacking energy: -243.869 Base-Backbone interact. energy: -0.619 local terms energy: -242.475282 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: 12.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -807.835788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.835788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.337202 (E_RNA) where: Base-Base interactions energy: -584.824 where: short stacking energy: -233.405 Base-Backbone interact. energy: 1.537 local terms energy: -226.049981 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -740.438181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.438181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.305878 (E_RNA) where: Base-Base interactions energy: -541.707 where: short stacking energy: -195.303 Base-Backbone interact. energy: 1.433 local terms energy: -203.031518 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -753.056517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.056517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.959138 (E_RNA) where: Base-Base interactions energy: -536.730 where: short stacking energy: -219.739 Base-Backbone interact. energy: 3.396 local terms energy: -228.624560 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: 8.903 (S_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: 345 Temperature: 1.250000 Total energy: -708.232051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.232051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.219357 (E_RNA) where: Base-Base interactions energy: -509.706 where: short stacking energy: -194.160 Base-Backbone interact. energy: -2.486 local terms energy: -201.027219 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -676.034673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.034673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.026451 (E_RNA) where: Base-Base interactions energy: -490.578 where: short stacking energy: -199.220 Base-Backbone interact. energy: -0.266 local terms energy: -194.182732 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -640.183331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.183331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.033433 (E_RNA) where: Base-Base interactions energy: -453.905 where: short stacking energy: -174.403 Base-Backbone interact. energy: 2.309 local terms energy: -192.436730 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -881.356850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.356850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.554474 (E_RNA) where: Base-Base interactions energy: -626.973 where: short stacking energy: -260.926 Base-Backbone interact. energy: -0.320 local terms energy: -259.261354 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -853.929347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.929347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.018202 (E_RNA) where: Base-Base interactions energy: -606.244 where: short stacking energy: -253.751 Base-Backbone interact. energy: -1.054 local terms energy: -256.719737 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -72.404 Dist. restrs. and SS energy: 10.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -850.295290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.295290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.840151 (E_RNA) where: Base-Base interactions energy: -602.894 where: short stacking energy: -245.996 Base-Backbone interact. energy: -1.607 local terms energy: -252.338866 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -70.625 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -814.918235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.918235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.005260 (E_RNA) where: Base-Base interactions energy: -590.952 where: short stacking energy: -241.913 Base-Backbone interact. energy: -0.792 local terms energy: -236.261767 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -74.889 Dist. restrs. and SS energy: 13.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -775.588386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.588386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.379306 (E_RNA) where: Base-Base interactions energy: -569.589 where: short stacking energy: -228.052 Base-Backbone interact. energy: -0.485 local terms energy: -207.305023 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -753.332563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.332563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.174864 (E_RNA) where: Base-Base interactions energy: -558.319 where: short stacking energy: -232.595 Base-Backbone interact. energy: -0.753 local terms energy: -198.103364 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -753.269073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.269073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.443368 (E_RNA) where: Base-Base interactions energy: -528.877 where: short stacking energy: -210.921 Base-Backbone interact. energy: -0.502 local terms energy: -228.064972 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -726.012966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.012966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.028116 (E_RNA) where: Base-Base interactions energy: -500.761 where: short stacking energy: -202.965 Base-Backbone interact. energy: -0.732 local terms energy: -228.535032 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -681.868984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.868984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.370174 (E_RNA) where: Base-Base interactions energy: -473.774 where: short stacking energy: -190.568 Base-Backbone interact. energy: 0.455 local terms energy: -215.051473 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -661.606531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.606531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.094570 (E_RNA) where: Base-Base interactions energy: -482.262 where: short stacking energy: -187.081 Base-Backbone interact. energy: -0.305 local terms energy: -187.527318 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -874.665540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.665540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.757343 (E_RNA) where: Base-Base interactions energy: -627.702 where: short stacking energy: -261.286 Base-Backbone interact. energy: 1.883 local terms energy: -254.939233 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -75.402 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -854.726282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.726282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.030282 (E_RNA) where: Base-Base interactions energy: -609.770 where: short stacking energy: -247.732 Base-Backbone interact. energy: -0.830 local terms energy: -254.430104 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: 10.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -835.482051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.482051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.102677 (E_RNA) where: Base-Base interactions energy: -593.005 where: short stacking energy: -240.658 Base-Backbone interact. energy: 1.494 local terms energy: -252.591597 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -74.006 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -795.716936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.716936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.581538 (E_RNA) where: Base-Base interactions energy: -570.409 where: short stacking energy: -229.776 Base-Backbone interact. energy: -0.766 local terms energy: -234.405644 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -789.394929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.394929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.407529 (E_RNA) where: Base-Base interactions energy: -571.270 where: short stacking energy: -217.879 Base-Backbone interact. energy: -0.808 local terms energy: -219.329418 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -751.479960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.479960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.172604 (E_RNA) where: Base-Base interactions energy: -541.689 where: short stacking energy: -220.674 Base-Backbone interact. energy: -0.362 local terms energy: -216.120945 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -726.995734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.995734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.896439 (E_RNA) where: Base-Base interactions energy: -511.580 where: short stacking energy: -208.254 Base-Backbone interact. energy: -1.216 local terms energy: -221.100546 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -660.976334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.976334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.162328 (E_RNA) where: Base-Base interactions energy: -461.129 where: short stacking energy: -197.150 Base-Backbone interact. energy: -0.659 local terms energy: -206.374367 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -702.191319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.191319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.181859 (E_RNA) where: Base-Base interactions energy: -501.066 where: short stacking energy: -196.590 Base-Backbone interact. energy: -1.416 local terms energy: -201.699688 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -623.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.145361 (E_RNA) where: Base-Base interactions energy: -453.843 where: short stacking energy: -165.816 Base-Backbone interact. energy: -1.614 local terms energy: -175.688844 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -870.917244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.917244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.124588 (E_RNA) where: Base-Base interactions energy: -633.848 where: short stacking energy: -265.214 Base-Backbone interact. energy: -0.648 local terms energy: -242.628716 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -848.794452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.794452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.671322 (E_RNA) where: Base-Base interactions energy: -608.399 where: short stacking energy: -254.592 Base-Backbone interact. energy: -0.871 local terms energy: -253.401254 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -73.885 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -834.020234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.020234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.156875 (E_RNA) where: Base-Base interactions energy: -604.850 where: short stacking energy: -250.302 Base-Backbone interact. energy: -0.642 local terms energy: -239.664611 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -70.016 Dist. restrs. and SS energy: 11.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -824.318932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.318932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.860743 (E_RNA) where: Base-Base interactions energy: -592.204 where: short stacking energy: -235.470 Base-Backbone interact. energy: -0.882 local terms energy: -238.775067 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -785.887467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.887467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.796817 (E_RNA) where: Base-Base interactions energy: -558.122 where: short stacking energy: -211.339 Base-Backbone interact. energy: -0.641 local terms energy: -229.034064 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -742.741639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.741639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.871176 (E_RNA) where: Base-Base interactions energy: -533.122 where: short stacking energy: -211.417 Base-Backbone interact. energy: -0.998 local terms energy: -215.750251 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -753.712576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.712576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.701699 (E_RNA) where: Base-Base interactions energy: -538.522 where: short stacking energy: -218.978 Base-Backbone interact. energy: -2.087 local terms energy: -216.093232 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -670.006794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.006794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.477486 (E_RNA) where: Base-Base interactions energy: -481.082 where: short stacking energy: -189.335 Base-Backbone interact. energy: -0.987 local terms energy: -195.408780 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -666.055482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.055482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.610299 (E_RNA) where: Base-Base interactions energy: -472.671 where: short stacking energy: -183.261 Base-Backbone interact. energy: 2.031 local terms energy: -201.969721 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -665.997249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.997249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.210759 (E_RNA) where: Base-Base interactions energy: -473.126 where: short stacking energy: -202.033 Base-Backbone interact. energy: -1.785 local terms energy: -199.299044 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -869.438848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.438848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.811742 (E_RNA) where: Base-Base interactions energy: -621.903 where: short stacking energy: -268.097 Base-Backbone interact. energy: -1.005 local terms energy: -252.903998 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -854.884826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.884826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.449437 (E_RNA) where: Base-Base interactions energy: -610.398 where: short stacking energy: -244.765 Base-Backbone interact. energy: -0.559 local terms energy: -250.491981 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -841.451965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.451965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.344133 (E_RNA) where: Base-Base interactions energy: -594.954 where: short stacking energy: -262.814 Base-Backbone interact. energy: -0.458 local terms energy: -257.932317 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -76.406 Dist. restrs. and SS energy: 11.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -814.612710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.612710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.434348 (E_RNA) where: Base-Base interactions energy: -589.195 where: short stacking energy: -238.343 Base-Backbone interact. energy: 0.510 local terms energy: -232.749317 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -779.827625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.827625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.258141 (E_RNA) where: Base-Base interactions energy: -549.463 where: short stacking energy: -218.559 Base-Backbone interact. energy: -1.563 local terms energy: -230.232675 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -756.673839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.673839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.234014 (E_RNA) where: Base-Base interactions energy: -535.144 where: short stacking energy: -206.731 Base-Backbone interact. energy: -1.371 local terms energy: -220.719289 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -720.884951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.884951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.333557 (E_RNA) where: Base-Base interactions energy: -516.949 where: short stacking energy: -198.465 Base-Backbone interact. energy: -0.232 local terms energy: -210.152363 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -670.798839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.798839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.984662 (E_RNA) where: Base-Base interactions energy: -485.438 where: short stacking energy: -199.267 Base-Backbone interact. energy: 0.254 local terms energy: -191.801551 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -658.125016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.125016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.206881 (E_RNA) where: Base-Base interactions energy: -493.967 where: short stacking energy: -194.842 Base-Backbone interact. energy: 0.825 local terms energy: -170.065235 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -675.610609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.610609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.476376 (E_RNA) where: Base-Base interactions energy: -487.469 where: short stacking energy: -203.453 Base-Backbone interact. energy: -1.591 local terms energy: -199.415838 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 12.866 (S_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: 350 Temperature: 0.900000 Total energy: -872.043572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.043572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.951534 (E_RNA) where: Base-Base interactions energy: -631.136 where: short stacking energy: -256.071 Base-Backbone interact. energy: -1.110 local terms energy: -246.705413 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -71.672 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -866.856532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.856532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.247894 (E_RNA) where: Base-Base interactions energy: -621.015 where: short stacking energy: -253.117 Base-Backbone interact. energy: -0.314 local terms energy: -250.918765 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -74.067 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -860.658543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.658543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.077755 (E_RNA) where: Base-Base interactions energy: -606.362 where: short stacking energy: -255.667 Base-Backbone interact. energy: -0.643 local terms energy: -260.073555 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -818.273121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.273121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.861153 (E_RNA) where: Base-Base interactions energy: -573.899 where: short stacking energy: -240.807 Base-Backbone interact. energy: -0.803 local terms energy: -250.158619 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -70.359 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -787.373439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.373439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.045054 (E_RNA) where: Base-Base interactions energy: -568.656 where: short stacking energy: -225.457 Base-Backbone interact. energy: -1.685 local terms energy: -217.703885 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -64.667 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -751.240948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.240948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.596469 (E_RNA) where: Base-Base interactions energy: -528.824 where: short stacking energy: -191.691 Base-Backbone interact. energy: 0.170 local terms energy: -223.942401 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -747.010242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.010242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.341347 (E_RNA) where: Base-Base interactions energy: -511.932 where: short stacking energy: -196.040 Base-Backbone interact. energy: -1.014 local terms energy: -238.394966 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -684.248689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.248689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.905077 (E_RNA) where: Base-Base interactions energy: -487.321 where: short stacking energy: -198.434 Base-Backbone interact. energy: -0.963 local terms energy: -201.620791 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -678.181087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.181087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.233089 (E_RNA) where: Base-Base interactions energy: -475.444 where: short stacking energy: -187.904 Base-Backbone interact. energy: 5.654 local terms energy: -218.443074 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -644.197251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.197251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.958879 (E_RNA) where: Base-Base interactions energy: -457.090 where: short stacking energy: -171.363 Base-Backbone interact. energy: 1.425 local terms energy: -193.294109 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -876.889238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.889238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.045787 (E_RNA) where: Base-Base interactions energy: -631.666 where: short stacking energy: -259.675 Base-Backbone interact. energy: -0.158 local terms energy: -253.221829 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -74.360 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -850.591259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.591259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.220741 (E_RNA) where: Base-Base interactions energy: -612.366 where: short stacking energy: -248.883 Base-Backbone interact. energy: -0.110 local terms energy: -243.745311 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -844.961547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.961547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.453857 (E_RNA) where: Base-Base interactions energy: -614.503 where: short stacking energy: -263.401 Base-Backbone interact. energy: -1.141 local terms energy: -235.809996 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -73.522 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -817.014837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.014837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.970311 (E_RNA) where: Base-Base interactions energy: -586.444 where: short stacking energy: -244.408 Base-Backbone interact. energy: -0.661 local terms energy: -239.866119 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -791.291021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.291021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.427768 (E_RNA) where: Base-Base interactions energy: -572.814 where: short stacking energy: -223.460 Base-Backbone interact. energy: -0.328 local terms energy: -219.285465 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -762.918455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.918455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.822746 (E_RNA) where: Base-Base interactions energy: -548.903 where: short stacking energy: -222.681 Base-Backbone interact. energy: 0.311 local terms energy: -218.230941 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -725.619093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.619093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.765805 (E_RNA) where: Base-Base interactions energy: -525.647 where: short stacking energy: -199.585 Base-Backbone interact. energy: -0.799 local terms energy: -202.320197 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -670.994336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.994336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.360362 (E_RNA) where: Base-Base interactions energy: -480.431 where: short stacking energy: -190.422 Base-Backbone interact. energy: 0.809 local terms energy: -195.738176 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -656.174639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.174639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.797689 (E_RNA) where: Base-Base interactions energy: -480.879 where: short stacking energy: -188.442 Base-Backbone interact. energy: 0.716 local terms energy: -179.634251 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -677.972497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.972497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.433512 (E_RNA) where: Base-Base interactions energy: -485.666 where: short stacking energy: -180.471 Base-Backbone interact. energy: -0.910 local terms energy: -192.857369 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -864.604835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.604835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.152772 (E_RNA) where: Base-Base interactions energy: -617.588 where: short stacking energy: -264.155 Base-Backbone interact. energy: -0.670 local terms energy: -260.894597 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: 14.548 (S_DIST_RNA) chem. 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: -857.085870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.085870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.391861 (E_RNA) where: Base-Base interactions energy: -607.898 where: short stacking energy: -254.576 Base-Backbone interact. energy: -1.055 local terms energy: -254.439380 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -69.373 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -851.605404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.605404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.874707 (E_RNA) where: Base-Base interactions energy: -600.251 where: short stacking energy: -247.576 Base-Backbone interact. energy: -1.157 local terms energy: -256.466767 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -843.864911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.864911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.671863 (E_RNA) where: Base-Base interactions energy: -597.772 where: short stacking energy: -255.683 Base-Backbone interact. energy: -1.507 local terms energy: -252.392904 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -70.898 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -772.380698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.380698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.847841 (E_RNA) where: Base-Base interactions energy: -541.853 where: short stacking energy: -220.169 Base-Backbone interact. energy: 0.124 local terms energy: -232.119130 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -768.778076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.778076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.744252 (E_RNA) where: Base-Base interactions energy: -567.403 where: short stacking energy: -214.924 Base-Backbone interact. energy: -1.150 local terms energy: -201.190737 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -713.314866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.314866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.414285 (E_RNA) where: Base-Base interactions energy: -513.210 where: short stacking energy: -184.355 Base-Backbone interact. energy: 1.603 local terms energy: -202.807661 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -715.923600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.923600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.093925 (E_RNA) where: Base-Base interactions energy: -527.743 where: short stacking energy: -195.581 Base-Backbone interact. energy: -0.268 local terms energy: -191.082758 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -710.612793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.612793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.543973 (E_RNA) where: Base-Base interactions energy: -508.410 where: short stacking energy: -190.624 Base-Backbone interact. energy: -0.938 local terms energy: -202.196000 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -640.140042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.140042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.982259 (E_RNA) where: Base-Base interactions energy: -476.281 where: short stacking energy: -184.556 Base-Backbone interact. energy: 0.015 local terms energy: -174.716815 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 10.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -874.203953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.203953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.998762 (E_RNA) where: Base-Base interactions energy: -619.799 where: short stacking energy: -255.587 Base-Backbone interact. energy: 0.542 local terms energy: -266.742375 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -75.230 Dist. restrs. and SS energy: 11.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -857.052718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.052718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.230061 (E_RNA) where: Base-Base interactions energy: -605.818 where: short stacking energy: -257.332 Base-Backbone interact. energy: -0.882 local terms energy: -258.529202 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -74.997 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -845.448279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.448279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.598966 (E_RNA) where: Base-Base interactions energy: -614.787 where: short stacking energy: -250.038 Base-Backbone interact. energy: 0.075 local terms energy: -236.887438 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -70.737 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -830.969842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.969842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.822286 (E_RNA) where: Base-Base interactions energy: -586.900 where: short stacking energy: -250.467 Base-Backbone interact. energy: 0.793 local terms energy: -252.715805 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -71.510 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -773.771222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.771222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.987937 (E_RNA) where: Base-Base interactions energy: -534.972 where: short stacking energy: -211.728 Base-Backbone interact. energy: -0.527 local terms energy: -239.488195 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -755.879016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.879016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.574072 (E_RNA) where: Base-Base interactions energy: -536.910 where: short stacking energy: -205.134 Base-Backbone interact. energy: 0.333 local terms energy: -220.996792 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -748.904495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.904495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.497352 (E_RNA) where: Base-Base interactions energy: -534.388 where: short stacking energy: -202.461 Base-Backbone interact. energy: -0.763 local terms energy: -215.346099 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -720.821446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.821446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.689296 (E_RNA) where: Base-Base interactions energy: -515.222 where: short stacking energy: -194.400 Base-Backbone interact. energy: 3.861 local terms energy: -213.328675 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -57.640 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -676.798498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.798498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.903003 (E_RNA) where: Base-Base interactions energy: -496.267 where: short stacking energy: -207.661 Base-Backbone interact. energy: -0.907 local terms energy: -188.729320 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -645.373520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.373520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.587343 (E_RNA) where: Base-Base interactions energy: -453.696 where: short stacking energy: -187.790 Base-Backbone interact. energy: -0.426 local terms energy: -199.465474 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -862.149087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.149087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.183963 (E_RNA) where: Base-Base interactions energy: -609.471 where: short stacking energy: -262.828 Base-Backbone interact. energy: -2.118 local terms energy: -261.594274 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: 11.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -850.588499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.588499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.528180 (E_RNA) where: Base-Base interactions energy: -599.155 where: short stacking energy: -249.440 Base-Backbone interact. energy: 1.244 local terms energy: -264.617188 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: 11.940 (S_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: 354 Temperature: 1.000000 Total energy: -846.850269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.850269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.734707 (E_RNA) where: Base-Base interactions energy: -610.949 where: short stacking energy: -246.600 Base-Backbone interact. energy: -0.168 local terms energy: -240.617076 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -73.437 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -832.378412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.378412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.570782 (E_RNA) where: Base-Base interactions energy: -589.166 where: short stacking energy: -245.765 Base-Backbone interact. energy: -1.479 local terms energy: -252.925297 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -71.517 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -778.726289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.726289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.206916 (E_RNA) where: Base-Base interactions energy: -563.709 where: short stacking energy: -223.122 Base-Backbone interact. energy: 0.850 local terms energy: -217.347812 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -742.204917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.204917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.241000 (E_RNA) where: Base-Base interactions energy: -518.727 where: short stacking energy: -207.113 Base-Backbone interact. energy: -1.299 local terms energy: -224.214605 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -728.816131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.816131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.410562 (E_RNA) where: Base-Base interactions energy: -517.658 where: short stacking energy: -203.017 Base-Backbone interact. energy: 3.285 local terms energy: -216.038006 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -727.715145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.715145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.312466 (E_RNA) where: Base-Base interactions energy: -512.649 where: short stacking energy: -203.131 Base-Backbone interact. energy: 0.136 local terms energy: -216.798798 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -685.007471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.007471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.181713 (E_RNA) where: Base-Base interactions energy: -486.034 where: short stacking energy: -188.134 Base-Backbone interact. energy: 0.438 local terms energy: -203.585707 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -667.643515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.643515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.447401 (E_RNA) where: Base-Base interactions energy: -485.719 where: short stacking energy: -194.643 Base-Backbone interact. energy: 1.827 local terms energy: -191.555939 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -884.692669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.692669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.887673 (E_RNA) where: Base-Base interactions energy: -622.835 where: short stacking energy: -263.248 Base-Backbone interact. energy: -0.277 local terms energy: -272.776233 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -76.969 Dist. restrs. and SS energy: 11.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -841.773313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.773313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.146027 (E_RNA) where: Base-Base interactions energy: -605.667 where: short stacking energy: -264.655 Base-Backbone interact. energy: -1.285 local terms energy: -244.194403 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -73.018 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -859.646160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.646160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.406590 (E_RNA) where: Base-Base interactions energy: -606.190 where: short stacking energy: -257.359 Base-Backbone interact. energy: -0.415 local terms energy: -265.801268 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -80.107 Dist. restrs. and SS energy: 12.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -837.189235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.189235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.728795 (E_RNA) where: Base-Base interactions energy: -603.990 where: short stacking energy: -247.692 Base-Backbone interact. energy: -0.407 local terms energy: -237.332117 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -759.039621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.039621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.001236 (E_RNA) where: Base-Base interactions energy: -542.678 where: short stacking energy: -217.235 Base-Backbone interact. energy: -0.788 local terms energy: -217.534836 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -737.656506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.656506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.584984 (E_RNA) where: Base-Base interactions energy: -524.917 where: short stacking energy: -217.531 Base-Backbone interact. energy: 2.138 local terms energy: -220.805886 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -680.738713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.738713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.648586 (E_RNA) where: Base-Base interactions energy: -498.114 where: short stacking energy: -189.723 Base-Backbone interact. energy: -2.288 local terms energy: -186.246025 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 5.910 (S_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: 355 Temperature: 1.250000 Total energy: -718.381809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.381809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.127089 (E_RNA) where: Base-Base interactions energy: -523.927 where: short stacking energy: -198.022 Base-Backbone interact. energy: 1.183 local terms energy: -201.383069 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -723.164764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.164764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.025602 (E_RNA) where: Base-Base interactions energy: -507.040 where: short stacking energy: -204.172 Base-Backbone interact. energy: 0.570 local terms energy: -219.555346 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -663.900826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.900826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.446066 (E_RNA) where: Base-Base interactions energy: -480.427 where: short stacking energy: -189.149 Base-Backbone interact. energy: 4.584 local terms energy: -202.603073 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -861.024925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.024925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.190983 (E_RNA) where: Base-Base interactions energy: -610.208 where: short stacking energy: -254.035 Base-Backbone interact. energy: -2.226 local terms energy: -257.756828 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -70.559 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -860.590150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.590150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.798377 (E_RNA) where: Base-Base interactions energy: -609.997 where: short stacking energy: -257.164 Base-Backbone interact. energy: 0.598 local terms energy: -263.399696 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -70.899 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -849.082198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.082198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.374658 (E_RNA) where: Base-Base interactions energy: -581.284 where: short stacking energy: -245.688 Base-Backbone interact. energy: -0.454 local terms energy: -273.637456 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -831.944359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.944359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.607886 (E_RNA) where: Base-Base interactions energy: -585.402 where: short stacking energy: -249.277 Base-Backbone interact. energy: -0.713 local terms energy: -258.492733 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -78.316 Dist. restrs. and SS energy: 12.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -757.663466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.663466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.921221 (E_RNA) where: Base-Base interactions energy: -540.832 where: short stacking energy: -201.587 Base-Backbone interact. energy: 1.327 local terms energy: -218.415748 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -765.543571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.543571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.405372 (E_RNA) where: Base-Base interactions energy: -537.616 where: short stacking energy: -220.804 Base-Backbone interact. energy: -1.148 local terms energy: -228.641207 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -730.648494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.648494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.320065 (E_RNA) where: Base-Base interactions energy: -520.137 where: short stacking energy: -204.584 Base-Backbone interact. energy: -1.854 local terms energy: -211.329517 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -650.230040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.230040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.462598 (E_RNA) where: Base-Base interactions energy: -461.788 where: short stacking energy: -173.350 Base-Backbone interact. energy: -0.578 local terms energy: -193.096136 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -702.080674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.080674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.373447 (E_RNA) where: Base-Base interactions energy: -515.147 where: short stacking energy: -203.419 Base-Backbone interact. energy: -0.478 local terms energy: -186.748825 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -61.716 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -645.464829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.464829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.318248 (E_RNA) where: Base-Base interactions energy: -454.810 where: short stacking energy: -166.866 Base-Backbone interact. energy: 1.344 local terms energy: -196.851302 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -854.959827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.959827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.906808 (E_RNA) where: Base-Base interactions energy: -599.759 where: short stacking energy: -254.708 Base-Backbone interact. energy: -1.282 local terms energy: -264.865863 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -72.106 Dist. restrs. and SS energy: 10.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -868.605979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.605979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.547808 (E_RNA) where: Base-Base interactions energy: -625.768 where: short stacking energy: -265.738 Base-Backbone interact. energy: -1.376 local terms energy: -248.403306 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -73.609 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -849.279803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.279803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.034762 (E_RNA) where: Base-Base interactions energy: -614.294 where: short stacking energy: -251.631 Base-Backbone interact. energy: -0.041 local terms energy: -241.700065 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -836.106163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.106163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.228898 (E_RNA) where: Base-Base interactions energy: -620.025 where: short stacking energy: -252.677 Base-Backbone interact. energy: -0.105 local terms energy: -228.098431 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -74.677 Dist. restrs. and SS energy: 12.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -781.277682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.277682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.521173 (E_RNA) where: Base-Base interactions energy: -557.021 where: short stacking energy: -205.462 Base-Backbone interact. energy: 2.535 local terms energy: -227.034955 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -758.243331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.243331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.720848 (E_RNA) where: Base-Base interactions energy: -551.209 where: short stacking energy: -220.513 Base-Backbone interact. energy: 0.963 local terms energy: -209.474892 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -737.419420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.419420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.865566 (E_RNA) where: Base-Base interactions energy: -527.948 where: short stacking energy: -210.683 Base-Backbone interact. energy: -2.169 local terms energy: -211.748593 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -698.856157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.856157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.129204 (E_RNA) where: Base-Base interactions energy: -516.520 where: short stacking energy: -192.619 Base-Backbone interact. energy: 0.437 local terms energy: -186.045806 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 3.273 (S_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: 357 Temperature: 1.300000 Total energy: -639.238189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.238189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.674470 (E_RNA) where: Base-Base interactions energy: -461.611 where: short stacking energy: -170.261 Base-Backbone interact. energy: 0.450 local terms energy: -181.513489 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -621.831944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.831944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.131798 (E_RNA) where: Base-Base interactions energy: -459.616 where: short stacking energy: -182.344 Base-Backbone interact. energy: 1.185 local terms energy: -170.701093 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -869.934081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.934081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.070838 (E_RNA) where: Base-Base interactions energy: -616.984 where: short stacking energy: -262.482 Base-Backbone interact. energy: -0.822 local terms energy: -266.264496 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: 14.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -852.328382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.328382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.658269 (E_RNA) where: Base-Base interactions energy: -608.874 where: short stacking energy: -265.682 Base-Backbone interact. energy: -0.837 local terms energy: -251.947369 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -76.040 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -852.386525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.386525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.470995 (E_RNA) where: Base-Base interactions energy: -614.478 where: short stacking energy: -251.500 Base-Backbone interact. energy: 1.712 local terms energy: -244.705273 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -819.736171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.736171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.154645 (E_RNA) where: Base-Base interactions energy: -597.445 where: short stacking energy: -244.456 Base-Backbone interact. energy: -1.652 local terms energy: -233.057812 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: 12.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -762.268387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.268387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.580361 (E_RNA) where: Base-Base interactions energy: -558.939 where: short stacking energy: -214.518 Base-Backbone interact. energy: -0.103 local terms energy: -208.538385 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -747.156107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.156107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.248046 (E_RNA) where: Base-Base interactions energy: -545.562 where: short stacking energy: -224.821 Base-Backbone interact. energy: 0.912 local terms energy: -206.598401 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -776.338294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.338294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.832538 (E_RNA) where: Base-Base interactions energy: -549.530 where: short stacking energy: -221.086 Base-Backbone interact. energy: 0.114 local terms energy: -227.416339 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -60.885 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -731.859265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.859265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.734573 (E_RNA) where: Base-Base interactions energy: -533.993 where: short stacking energy: -207.267 Base-Backbone interact. energy: -0.897 local terms energy: -197.844768 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -676.531187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.531187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.730706 (E_RNA) where: Base-Base interactions energy: -473.479 where: short stacking energy: -189.508 Base-Backbone interact. energy: 2.819 local terms energy: -209.070784 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -630.420474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.420474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.621544 (E_RNA) where: Base-Base interactions energy: -459.591 where: short stacking energy: -179.693 Base-Backbone interact. energy: 1.223 local terms energy: -179.253541 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -875.992483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.992483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.594658 (E_RNA) where: Base-Base interactions energy: -626.731 where: short stacking energy: -268.553 Base-Backbone interact. energy: -0.688 local terms energy: -264.175305 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: 15.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -859.499868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.499868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.731609 (E_RNA) where: Base-Base interactions energy: -615.283 where: short stacking energy: -249.180 Base-Backbone interact. energy: 0.389 local terms energy: -252.838286 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -842.126336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.126336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.075251 (E_RNA) where: Base-Base interactions energy: -602.164 where: short stacking energy: -245.709 Base-Backbone interact. energy: -1.256 local terms energy: -245.655340 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -834.002597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.002597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.934475 (E_RNA) where: Base-Base interactions energy: -609.228 where: short stacking energy: -265.066 Base-Backbone interact. energy: -0.603 local terms energy: -236.103345 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -738.397802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.397802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.285806 (E_RNA) where: Base-Base interactions energy: -538.784 where: short stacking energy: -228.885 Base-Backbone interact. energy: 0.959 local terms energy: -204.460839 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -744.828969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.828969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.145562 (E_RNA) where: Base-Base interactions energy: -538.116 where: short stacking energy: -211.487 Base-Backbone interact. energy: -0.227 local terms energy: -211.802825 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -734.034659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.034659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.685246 (E_RNA) where: Base-Base interactions energy: -525.244 where: short stacking energy: -213.887 Base-Backbone interact. energy: 0.153 local terms energy: -212.593625 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -696.915323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.915323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.505224 (E_RNA) where: Base-Base interactions energy: -497.963 where: short stacking energy: -186.404 Base-Backbone interact. energy: -1.336 local terms energy: -209.206356 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -726.051601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.051601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.671137 (E_RNA) where: Base-Base interactions energy: -530.175 where: short stacking energy: -206.156 Base-Backbone interact. energy: 1.476 local terms energy: -197.971831 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -618.158039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.158039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.531418 (E_RNA) where: Base-Base interactions energy: -449.162 where: short stacking energy: -165.857 Base-Backbone interact. energy: -1.009 local terms energy: -174.360501 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -868.936669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.936669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.728521 (E_RNA) where: Base-Base interactions energy: -620.243 where: short stacking energy: -263.740 Base-Backbone interact. energy: -0.383 local terms energy: -258.103138 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -75.430 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -851.063765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.063765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.657583 (E_RNA) where: Base-Base interactions energy: -614.592 where: short stacking energy: -245.826 Base-Backbone interact. energy: -0.930 local terms energy: -241.135819 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -71.784 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -847.818391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.818391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.133421 (E_RNA) where: Base-Base interactions energy: -622.261 where: short stacking energy: -265.137 Base-Backbone interact. energy: -0.745 local terms energy: -239.127415 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -78.270 Dist. restrs. and SS energy: 14.315 (S_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: 360 Temperature: 1.050000 Total energy: -834.960401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.960401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.993850 (E_RNA) where: Base-Base interactions energy: -604.916 where: short stacking energy: -246.067 Base-Backbone interact. energy: -0.507 local terms energy: -234.571703 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -71.317 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -751.257516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.257516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.917291 (E_RNA) where: Base-Base interactions energy: -523.337 where: short stacking energy: -209.007 Base-Backbone interact. energy: -0.733 local terms energy: -231.847708 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -748.724883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.724883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.637806 (E_RNA) where: Base-Base interactions energy: -554.098 where: short stacking energy: -217.555 Base-Backbone interact. energy: 6.922 local terms energy: -206.461256 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -736.348801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.348801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.679241 (E_RNA) where: Base-Base interactions energy: -529.142 where: short stacking energy: -224.434 Base-Backbone interact. energy: -1.034 local terms energy: -211.502810 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -693.641870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.641870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.789843 (E_RNA) where: Base-Base interactions energy: -508.276 where: short stacking energy: -195.846 Base-Backbone interact. energy: 1.669 local terms energy: -194.182374 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -693.241310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.241310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.438319 (E_RNA) where: Base-Base interactions energy: -509.146 where: short stacking energy: -181.783 Base-Backbone interact. energy: 1.726 local terms energy: -187.018268 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -624.353364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.353364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.911588 (E_RNA) where: Base-Base interactions energy: -451.785 where: short stacking energy: -186.092 Base-Backbone interact. energy: -0.876 local terms energy: -184.251120 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 12.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -871.571971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.571971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.666678 (E_RNA) where: Base-Base interactions energy: -629.234 where: short stacking energy: -262.257 Base-Backbone interact. energy: 0.064 local terms energy: -252.496991 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -75.274 Dist. restrs. and SS energy: 10.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -862.687836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.687836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.747037 (E_RNA) where: Base-Base interactions energy: -609.174 where: short stacking energy: -250.786 Base-Backbone interact. energy: -0.813 local terms energy: -263.759618 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -77.378 Dist. restrs. and SS energy: 11.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -834.696457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.696457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.191365 (E_RNA) where: Base-Base interactions energy: -603.989 where: short stacking energy: -256.595 Base-Backbone interact. energy: -0.632 local terms energy: -243.569983 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: 13.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -825.662617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.662617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.753857 (E_RNA) where: Base-Base interactions energy: -596.714 where: short stacking energy: -254.218 Base-Backbone interact. energy: -1.455 local terms energy: -237.584175 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: 10.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -761.066129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.066129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.760285 (E_RNA) where: Base-Base interactions energy: -556.171 where: short stacking energy: -238.526 Base-Backbone interact. energy: -0.874 local terms energy: -204.715072 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -726.379894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.379894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.874048 (E_RNA) where: Base-Base interactions energy: -510.110 where: short stacking energy: -193.428 Base-Backbone interact. energy: -2.396 local terms energy: -218.368516 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -744.958588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.958588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.024694 (E_RNA) where: Base-Base interactions energy: -526.161 where: short stacking energy: -211.341 Base-Backbone interact. energy: 0.155 local terms energy: -225.018960 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -674.723014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.723014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.826539 (E_RNA) where: Base-Base interactions energy: -494.647 where: short stacking energy: -198.491 Base-Backbone interact. energy: -0.953 local terms energy: -184.226081 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -673.764834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.764834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.777065 (E_RNA) where: Base-Base interactions energy: -477.591 where: short stacking energy: -180.704 Base-Backbone interact. energy: -0.336 local terms energy: -198.850575 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -650.095326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.095326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.191617 (E_RNA) where: Base-Base interactions energy: -474.309 where: short stacking energy: -173.625 Base-Backbone interact. energy: 1.765 local terms energy: -185.647293 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -870.223195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.223195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.300788 (E_RNA) where: Base-Base interactions energy: -622.493 where: short stacking energy: -267.508 Base-Backbone interact. energy: 1.428 local terms energy: -266.235981 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -78.455 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -864.082729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.082729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.273730 (E_RNA) where: Base-Base interactions energy: -615.004 where: short stacking energy: -257.061 Base-Backbone interact. energy: -0.577 local terms energy: -260.692665 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -72.448 Dist. restrs. and SS energy: 12.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -840.274783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.274783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.737600 (E_RNA) where: Base-Base interactions energy: -599.367 where: short stacking energy: -246.056 Base-Backbone interact. energy: -0.217 local terms energy: -246.153656 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -73.909 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -829.827830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.827830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.792671 (E_RNA) where: Base-Base interactions energy: -595.564 where: short stacking energy: -249.797 Base-Backbone interact. energy: -0.884 local terms energy: -248.345371 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: 14.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -761.754494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.754494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.863407 (E_RNA) where: Base-Base interactions energy: -542.113 where: short stacking energy: -210.584 Base-Backbone interact. energy: -0.889 local terms energy: -219.861360 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -754.125117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.125117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.729665 (E_RNA) where: Base-Base interactions energy: -535.937 where: short stacking energy: -204.803 Base-Backbone interact. energy: -3.491 local terms energy: -220.301253 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -715.806683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.806683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.363632 (E_RNA) where: Base-Base interactions energy: -511.948 where: short stacking energy: -203.277 Base-Backbone interact. energy: -0.468 local terms energy: -205.948011 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -55.897 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -681.889291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.889291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.731942 (E_RNA) where: Base-Base interactions energy: -493.067 where: short stacking energy: -187.027 Base-Backbone interact. energy: -1.938 local terms energy: -192.727139 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -657.630630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.630630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.924126 (E_RNA) where: Base-Base interactions energy: -475.250 where: short stacking energy: -178.930 Base-Backbone interact. energy: -2.061 local terms energy: -187.613289 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -662.209703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.209703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.695116 (E_RNA) where: Base-Base interactions energy: -481.583 where: short stacking energy: -197.591 Base-Backbone interact. energy: -0.243 local terms energy: -186.868485 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -884.986708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.986708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.317050 (E_RNA) where: Base-Base interactions energy: -620.583 where: short stacking energy: -257.047 Base-Backbone interact. energy: 1.158 local terms energy: -274.892370 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -74.645 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -864.882330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.882330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.320404 (E_RNA) where: Base-Base interactions energy: -619.119 where: short stacking energy: -260.348 Base-Backbone interact. energy: -0.344 local terms energy: -259.856710 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: 14.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -842.982466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.982466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.879701 (E_RNA) where: Base-Base interactions energy: -604.229 where: short stacking energy: -250.193 Base-Backbone interact. energy: -0.456 local terms energy: -246.194591 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -766.691155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.691155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.923445 (E_RNA) where: Base-Base interactions energy: -547.225 where: short stacking energy: -220.721 Base-Backbone interact. energy: -1.264 local terms energy: -219.434372 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -797.592362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.592362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.380838 (E_RNA) where: Base-Base interactions energy: -561.317 where: short stacking energy: -224.082 Base-Backbone interact. energy: -0.970 local terms energy: -248.094280 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: 12.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -759.047187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.047187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.866103 (E_RNA) where: Base-Base interactions energy: -543.586 where: short stacking energy: -221.221 Base-Backbone interact. energy: 1.715 local terms energy: -223.995067 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -721.268710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.268710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.702140 (E_RNA) where: Base-Base interactions energy: -540.274 where: short stacking energy: -211.446 Base-Backbone interact. energy: 1.650 local terms energy: -186.078383 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -680.570636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.570636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.869760 (E_RNA) where: Base-Base interactions energy: -483.555 where: short stacking energy: -172.654 Base-Backbone interact. energy: 0.158 local terms energy: -204.473036 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -648.183359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.183359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.299440 (E_RNA) where: Base-Base interactions energy: -467.015 where: short stacking energy: -184.330 Base-Backbone interact. energy: -0.459 local terms energy: -183.825017 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -643.263886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.263886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.323837 (E_RNA) where: Base-Base interactions energy: -461.335 where: short stacking energy: -192.991 Base-Backbone interact. energy: -0.736 local terms energy: -187.252814 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -876.242914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.242914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.501575 (E_RNA) where: Base-Base interactions energy: -611.258 where: short stacking energy: -252.908 Base-Backbone interact. energy: -0.607 local terms energy: -274.636640 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -77.762 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -870.971163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.971163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.219794 (E_RNA) where: Base-Base interactions energy: -624.522 where: short stacking energy: -260.605 Base-Backbone interact. energy: -0.178 local terms energy: -261.519878 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: 15.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -836.958807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.958807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.885508 (E_RNA) where: Base-Base interactions energy: -596.090 where: short stacking energy: -242.545 Base-Backbone interact. energy: 0.109 local terms energy: -252.903864 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: 11.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -792.825387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.825387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.721669 (E_RNA) where: Base-Base interactions energy: -560.888 where: short stacking energy: -218.520 Base-Backbone interact. energy: -0.065 local terms energy: -232.768913 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -773.151703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.151703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.621397 (E_RNA) where: Base-Base interactions energy: -546.946 where: short stacking energy: -220.682 Base-Backbone interact. energy: -1.091 local terms energy: -234.585048 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -786.778817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.778817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.989207 (E_RNA) where: Base-Base interactions energy: -556.498 where: short stacking energy: -224.726 Base-Backbone interact. energy: -0.663 local terms energy: -245.828219 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -69.944 Dist. restrs. and SS energy: 16.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -708.304005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.304005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.305239 (E_RNA) where: Base-Base interactions energy: -500.688 where: short stacking energy: -192.342 Base-Backbone interact. energy: -0.290 local terms energy: -214.327920 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -699.730383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.730383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.495649 (E_RNA) where: Base-Base interactions energy: -502.331 where: short stacking energy: -193.664 Base-Backbone interact. energy: 0.087 local terms energy: -201.251518 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -691.154090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.154090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.608801 (E_RNA) where: Base-Base interactions energy: -498.422 where: short stacking energy: -190.439 Base-Backbone interact. energy: -2.025 local terms energy: -196.161498 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -658.790459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.790459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.759383 (E_RNA) where: Base-Base interactions energy: -469.726 where: short stacking energy: -176.183 Base-Backbone interact. energy: -0.831 local terms energy: -191.202286 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -864.947192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.947192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.840264 (E_RNA) where: Base-Base interactions energy: -611.638 where: short stacking energy: -252.907 Base-Backbone interact. energy: -0.270 local terms energy: -262.932568 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -839.346449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.346449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.367734 (E_RNA) where: Base-Base interactions energy: -596.895 where: short stacking energy: -237.209 Base-Backbone interact. energy: 1.047 local terms energy: -252.519238 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -70.010 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -835.011261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.011261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.416027 (E_RNA) where: Base-Base interactions energy: -602.451 where: short stacking energy: -253.059 Base-Backbone interact. energy: -1.336 local terms energy: -239.629045 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -73.607 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -747.483018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.483018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.197342 (E_RNA) where: Base-Base interactions energy: -520.179 where: short stacking energy: -205.272 Base-Backbone interact. energy: -0.616 local terms energy: -227.402658 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -756.087656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.087656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.000201 (E_RNA) where: Base-Base interactions energy: -540.901 where: short stacking energy: -218.495 Base-Backbone interact. energy: -1.472 local terms energy: -218.626904 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -55.734 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -771.635180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.635180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.406278 (E_RNA) where: Base-Base interactions energy: -563.115 where: short stacking energy: -224.434 Base-Backbone interact. energy: -2.781 local terms energy: -217.510178 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -68.224 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -713.692894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.692894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.829270 (E_RNA) where: Base-Base interactions energy: -516.107 where: short stacking energy: -200.298 Base-Backbone interact. energy: -2.113 local terms energy: -200.608493 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -735.153651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.153651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.507755 (E_RNA) where: Base-Base interactions energy: -536.212 where: short stacking energy: -209.328 Base-Backbone interact. energy: -0.388 local terms energy: -205.907389 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -657.241677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.241677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.204393 (E_RNA) where: Base-Base interactions energy: -466.694 where: short stacking energy: -194.333 Base-Backbone interact. energy: 0.235 local terms energy: -194.745590 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -660.000709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.000709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.994554 (E_RNA) where: Base-Base interactions energy: -482.972 where: short stacking energy: -183.653 Base-Backbone interact. energy: -1.093 local terms energy: -176.929814 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -869.003663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.003663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.214098 (E_RNA) where: Base-Base interactions energy: -622.332 where: short stacking energy: -255.324 Base-Backbone interact. energy: -0.637 local terms energy: -258.244626 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 12.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -862.309878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.309878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.312460 (E_RNA) where: Base-Base interactions energy: -622.055 where: short stacking energy: -261.729 Base-Backbone interact. energy: 0.029 local terms energy: -254.286924 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: 14.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -835.348082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.348082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.689038 (E_RNA) where: Base-Base interactions energy: -599.733 where: short stacking energy: -245.462 Base-Backbone interact. energy: -0.725 local terms energy: -248.230574 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -76.536 Dist. restrs. and SS energy: 13.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -775.417487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.417487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.265636 (E_RNA) where: Base-Base interactions energy: -553.353 where: short stacking energy: -208.435 Base-Backbone interact. energy: -0.265 local terms energy: -222.647481 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -796.765795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.765795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.516485 (E_RNA) where: Base-Base interactions energy: -574.751 where: short stacking energy: -240.363 Base-Backbone interact. energy: 0.130 local terms energy: -235.895244 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -73.133 Dist. restrs. and SS energy: 13.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -753.795029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.795029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.096595 (E_RNA) where: Base-Base interactions energy: -523.717 where: short stacking energy: -194.390 Base-Backbone interact. energy: -1.479 local terms energy: -230.901207 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -694.392615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.392615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.844655 (E_RNA) where: Base-Base interactions energy: -485.064 where: short stacking energy: -188.218 Base-Backbone interact. energy: -0.982 local terms energy: -209.798694 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -702.130325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.130325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.926406 (E_RNA) where: Base-Base interactions energy: -503.380 where: short stacking energy: -200.677 Base-Backbone interact. energy: -0.494 local terms energy: -202.052634 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -689.098240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.098240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.832934 (E_RNA) where: Base-Base interactions energy: -498.973 where: short stacking energy: -195.751 Base-Backbone interact. energy: -0.799 local terms energy: -191.060907 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -663.140193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.140193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.393092 (E_RNA) where: Base-Base interactions energy: -472.050 where: short stacking energy: -176.468 Base-Backbone interact. energy: -2.330 local terms energy: -193.013185 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -873.051380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.051380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.766783 (E_RNA) where: Base-Base interactions energy: -620.288 where: short stacking energy: -244.758 Base-Backbone interact. energy: 0.208 local terms energy: -258.687385 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -66.449 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -868.115121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.115121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.444373 (E_RNA) where: Base-Base interactions energy: -623.151 where: short stacking energy: -263.128 Base-Backbone interact. energy: -0.184 local terms energy: -257.109142 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -76.012 Dist. restrs. and SS energy: 12.329 (S_DIST_RNA) chem. 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: -838.372948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.372948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.626715 (E_RNA) where: Base-Base interactions energy: -600.175 where: short stacking energy: -250.532 Base-Backbone interact. energy: 0.104 local terms energy: -251.556429 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: 13.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -824.186437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.186437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.960344 (E_RNA) where: Base-Base interactions energy: -581.080 where: short stacking energy: -248.704 Base-Backbone interact. energy: -1.345 local terms energy: -250.535352 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -751.928112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.928112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.358929 (E_RNA) where: Base-Base interactions energy: -519.094 where: short stacking energy: -199.568 Base-Backbone interact. energy: -0.315 local terms energy: -239.949832 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -749.540645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.540645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.852152 (E_RNA) where: Base-Base interactions energy: -533.991 where: short stacking energy: -197.915 Base-Backbone interact. energy: -2.242 local terms energy: -217.618887 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -684.614952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.614952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.696911 (E_RNA) where: Base-Base interactions energy: -477.005 where: short stacking energy: -194.723 Base-Backbone interact. energy: -0.056 local terms energy: -210.635778 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -699.762272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.762272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.935355 (E_RNA) where: Base-Base interactions energy: -508.708 where: short stacking energy: -191.339 Base-Backbone interact. energy: 1.042 local terms energy: -193.268689 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -57.822 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -678.346202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.346202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.638368 (E_RNA) where: Base-Base interactions energy: -488.436 where: short stacking energy: -182.808 Base-Backbone interact. energy: 0.516 local terms energy: -191.718409 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -660.652644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.652644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.160584 (E_RNA) where: Base-Base interactions energy: -482.479 where: short stacking energy: -187.886 Base-Backbone interact. energy: -0.659 local terms energy: -187.023004 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -873.444968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.444968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.376628 (E_RNA) where: Base-Base interactions energy: -618.313 where: short stacking energy: -256.045 Base-Backbone interact. energy: 1.087 local terms energy: -268.150554 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -74.753 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -884.225953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.225953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.923672 (E_RNA) where: Base-Base interactions energy: -622.772 where: short stacking energy: -254.941 Base-Backbone interact. energy: -0.124 local terms energy: -266.027947 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -74.295 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -825.787357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.787357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.163176 (E_RNA) where: Base-Base interactions energy: -597.677 where: short stacking energy: -245.172 Base-Backbone interact. energy: 4.020 local terms energy: -243.506117 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 11.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -833.561084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.561084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.199683 (E_RNA) where: Base-Base interactions energy: -601.763 where: short stacking energy: -253.482 Base-Backbone interact. energy: -0.738 local terms energy: -243.698466 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -75.190 Dist. restrs. and SS energy: 12.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -761.892323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.892323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.802743 (E_RNA) where: Base-Base interactions energy: -567.337 where: short stacking energy: -236.805 Base-Backbone interact. energy: -0.393 local terms energy: -202.073004 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -748.364205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.364205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.550515 (E_RNA) where: Base-Base interactions energy: -528.096 where: short stacking energy: -214.688 Base-Backbone interact. energy: -0.292 local terms energy: -221.162048 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -712.646342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.646342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.929638 (E_RNA) where: Base-Base interactions energy: -514.754 where: short stacking energy: -209.436 Base-Backbone interact. energy: -1.266 local terms energy: -201.909886 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -62.825 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -670.701094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.701094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.693534 (E_RNA) where: Base-Base interactions energy: -481.448 where: short stacking energy: -202.426 Base-Backbone interact. energy: 5.765 local terms energy: -207.010438 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 11.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -696.758325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.758325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.225987 (E_RNA) where: Base-Base interactions energy: -498.892 where: short stacking energy: -212.680 Base-Backbone interact. energy: -0.970 local terms energy: -203.364106 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -670.227868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.227868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.628764 (E_RNA) where: Base-Base interactions energy: -494.789 where: short stacking energy: -184.242 Base-Backbone interact. energy: 4.594 local terms energy: -184.433701 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -867.894557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.894557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.154342 (E_RNA) where: Base-Base interactions energy: -626.749 where: short stacking energy: -252.475 Base-Backbone interact. energy: -0.664 local terms energy: -251.741407 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: 11.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -876.440516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.440516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.224162 (E_RNA) where: Base-Base interactions energy: -626.051 where: short stacking energy: -255.114 Base-Backbone interact. energy: 0.074 local terms energy: -255.247044 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -70.093 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -830.238287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.238287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.241278 (E_RNA) where: Base-Base interactions energy: -602.860 where: short stacking energy: -245.799 Base-Backbone interact. energy: -0.271 local terms energy: -243.110641 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -71.033 Dist. restrs. and SS energy: 16.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -829.631159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.631159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.301807 (E_RNA) where: Base-Base interactions energy: -591.520 where: short stacking energy: -254.020 Base-Backbone interact. energy: -0.621 local terms energy: -251.160363 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -75.204 Dist. restrs. and SS energy: 13.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -795.674701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.674701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.100492 (E_RNA) where: Base-Base interactions energy: -566.154 where: short stacking energy: -229.374 Base-Backbone interact. energy: -2.011 local terms energy: -232.935710 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -740.587442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.587442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.429485 (E_RNA) where: Base-Base interactions energy: -539.480 where: short stacking energy: -213.671 Base-Backbone interact. energy: 1.936 local terms energy: -203.885118 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -708.384652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.384652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.574856 (E_RNA) where: Base-Base interactions energy: -515.227 where: short stacking energy: -190.884 Base-Backbone interact. energy: 2.632 local terms energy: -200.980430 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -693.423990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.423990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.152930 (E_RNA) where: Base-Base interactions energy: -497.145 where: short stacking energy: -208.541 Base-Backbone interact. energy: -0.199 local terms energy: -203.808649 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -654.993383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.993383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.946935 (E_RNA) where: Base-Base interactions energy: -477.732 where: short stacking energy: -192.082 Base-Backbone interact. energy: -1.065 local terms energy: -181.150079 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -640.612026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.612026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.229048 (E_RNA) where: Base-Base interactions energy: -467.332 where: short stacking energy: -173.945 Base-Backbone interact. energy: 7.087 local terms energy: -189.984170 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 9.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -876.841861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.841861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.315423 (E_RNA) where: Base-Base interactions energy: -628.694 where: short stacking energy: -260.801 Base-Backbone interact. energy: -1.012 local terms energy: -253.608921 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -75.636 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -855.231938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.231938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.806144 (E_RNA) where: Base-Base interactions energy: -612.391 where: short stacking energy: -257.051 Base-Backbone interact. energy: 1.317 local terms energy: -258.732194 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: 14.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -829.737517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.737517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.784692 (E_RNA) where: Base-Base interactions energy: -583.762 where: short stacking energy: -254.618 Base-Backbone interact. energy: 0.692 local terms energy: -261.714934 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -77.169 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. 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: -828.754791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.754791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.090408 (E_RNA) where: Base-Base interactions energy: -608.759 where: short stacking energy: -256.697 Base-Backbone interact. energy: -0.207 local terms energy: -232.124279 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -68.324 Dist. restrs. and SS energy: 12.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -766.327424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.327424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.599330 (E_RNA) where: Base-Base interactions energy: -545.767 where: short stacking energy: -208.767 Base-Backbone interact. energy: -0.948 local terms energy: -220.883644 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -771.384582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.384582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.830138 (E_RNA) where: Base-Base interactions energy: -551.790 where: short stacking energy: -212.029 Base-Backbone interact. energy: -1.058 local terms energy: -224.981829 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -722.814483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.814483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.895283 (E_RNA) where: Base-Base interactions energy: -505.502 where: short stacking energy: -203.497 Base-Backbone interact. energy: 0.517 local terms energy: -225.909560 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -689.788263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.788263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.628310 (E_RNA) where: Base-Base interactions energy: -491.467 where: short stacking energy: -193.249 Base-Backbone interact. energy: -0.555 local terms energy: -203.606107 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -640.727291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.727291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.508269 (E_RNA) where: Base-Base interactions energy: -469.113 where: short stacking energy: -178.668 Base-Backbone interact. energy: 1.237 local terms energy: -185.631912 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -623.698034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.698034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.539854 (E_RNA) where: Base-Base interactions energy: -447.036 where: short stacking energy: -173.789 Base-Backbone interact. energy: 1.387 local terms energy: -186.890713 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -867.106289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.106289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.866330 (E_RNA) where: Base-Base interactions energy: -618.198 where: short stacking energy: -250.045 Base-Backbone interact. energy: -0.509 local terms energy: -254.159539 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -853.394565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.394565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.640729 (E_RNA) where: Base-Base interactions energy: -601.865 where: short stacking energy: -236.048 Base-Backbone interact. energy: 1.922 local terms energy: -258.697317 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -69.969 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -854.070772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.070772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.236480 (E_RNA) where: Base-Base interactions energy: -621.202 where: short stacking energy: -259.324 Base-Backbone interact. energy: -0.687 local terms energy: -246.347404 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -74.525 Dist. restrs. and SS energy: 14.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -845.626467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.626467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.705491 (E_RNA) where: Base-Base interactions energy: -608.928 where: short stacking energy: -251.256 Base-Backbone interact. energy: -0.035 local terms energy: -251.742632 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -76.773 Dist. restrs. and SS energy: 15.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -773.603132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.603132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.374591 (E_RNA) where: Base-Base interactions energy: -559.107 where: short stacking energy: -218.759 Base-Backbone interact. energy: -1.085 local terms energy: -214.183026 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -768.809699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.809699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.370732 (E_RNA) where: Base-Base interactions energy: -561.591 where: short stacking energy: -227.058 Base-Backbone interact. energy: -0.428 local terms energy: -212.351498 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -60.608 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -724.989878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.989878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.587636 (E_RNA) where: Base-Base interactions energy: -517.583 where: short stacking energy: -217.445 Base-Backbone interact. energy: -0.475 local terms energy: -212.529138 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -709.082374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.082374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.997225 (E_RNA) where: Base-Base interactions energy: -507.214 where: short stacking energy: -198.908 Base-Backbone interact. energy: 0.370 local terms energy: -208.153701 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -679.330897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.330897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.651378 (E_RNA) where: Base-Base interactions energy: -505.011 where: short stacking energy: -190.944 Base-Backbone interact. energy: 0.289 local terms energy: -181.929206 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -628.438985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.438985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.421253 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.257 local terms energy: -197.785042 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -877.828371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.828371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.113316 (E_RNA) where: Base-Base interactions energy: -623.904 where: short stacking energy: -258.860 Base-Backbone interact. energy: -0.492 local terms energy: -258.717753 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -856.445024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.445024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.495775 (E_RNA) where: Base-Base interactions energy: -614.470 where: short stacking energy: -251.040 Base-Backbone interact. energy: -0.671 local terms energy: -247.354325 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -70.953 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -841.797553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.797553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.063796 (E_RNA) where: Base-Base interactions energy: -601.884 where: short stacking energy: -257.190 Base-Backbone interact. energy: -1.128 local terms energy: -256.052113 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -76.204 Dist. restrs. and SS energy: 17.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -827.905490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.905490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.748379 (E_RNA) where: Base-Base interactions energy: -592.118 where: short stacking energy: -249.860 Base-Backbone interact. energy: 0.117 local terms energy: -243.747510 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -78.346 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -776.696551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.696551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.594059 (E_RNA) where: Base-Base interactions energy: -569.615 where: short stacking energy: -233.487 Base-Backbone interact. energy: 0.774 local terms energy: -213.753303 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -743.313233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.313233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.847238 (E_RNA) where: Base-Base interactions energy: -530.037 where: short stacking energy: -191.856 Base-Backbone interact. energy: -0.759 local terms energy: -215.050869 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -717.079602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.079602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.386864 (E_RNA) where: Base-Base interactions energy: -521.877 where: short stacking energy: -218.030 Base-Backbone interact. energy: -0.280 local terms energy: -203.229909 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -712.278815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.278815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.735352 (E_RNA) where: Base-Base interactions energy: -510.829 where: short stacking energy: -198.903 Base-Backbone interact. energy: 0.242 local terms energy: -205.148813 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -656.544767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.544767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.114334 (E_RNA) where: Base-Base interactions energy: -468.026 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.338 local terms energy: -189.749821 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -647.086320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.086320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.708069 (E_RNA) where: Base-Base interactions energy: -486.591 where: short stacking energy: -178.766 Base-Backbone interact. energy: -0.778 local terms energy: -169.339552 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -871.276952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.276952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.004878 (E_RNA) where: Base-Base interactions energy: -624.515 where: short stacking energy: -259.287 Base-Backbone interact. energy: -0.207 local terms energy: -254.283146 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -855.831866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.831866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.975432 (E_RNA) where: Base-Base interactions energy: -611.038 where: short stacking energy: -263.681 Base-Backbone interact. energy: -0.032 local terms energy: -259.905226 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -78.835 Dist. restrs. and SS energy: 15.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -843.794333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.794333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.283556 (E_RNA) where: Base-Base interactions energy: -603.573 where: short stacking energy: -242.328 Base-Backbone interact. energy: -0.909 local terms energy: -244.801514 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -837.527733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.527733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.280644 (E_RNA) where: Base-Base interactions energy: -602.321 where: short stacking energy: -249.529 Base-Backbone interact. energy: -0.801 local terms energy: -249.158734 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -75.383 Dist. restrs. and SS energy: 14.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -769.902179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.902179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.550055 (E_RNA) where: Base-Base interactions energy: -548.305 where: short stacking energy: -214.872 Base-Backbone interact. energy: 0.332 local terms energy: -228.577403 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -755.505533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.505533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.501309 (E_RNA) where: Base-Base interactions energy: -538.066 where: short stacking energy: -216.759 Base-Backbone interact. energy: -0.849 local terms energy: -219.586448 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -713.658173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.658173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.846768 (E_RNA) where: Base-Base interactions energy: -515.130 where: short stacking energy: -206.742 Base-Backbone interact. energy: -0.545 local terms energy: -202.171657 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -680.980124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.980124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.877090 (E_RNA) where: Base-Base interactions energy: -476.023 where: short stacking energy: -172.758 Base-Backbone interact. energy: -1.101 local terms energy: -206.752430 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -660.664789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.664789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.599556 (E_RNA) where: Base-Base interactions energy: -469.644 where: short stacking energy: -181.081 Base-Backbone interact. energy: -0.267 local terms energy: -207.687979 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 16.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -680.342660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.342660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.660494 (E_RNA) where: Base-Base interactions energy: -476.234 where: short stacking energy: -177.806 Base-Backbone interact. energy: 0.456 local terms energy: -208.882670 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -867.089263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.089263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.512314 (E_RNA) where: Base-Base interactions energy: -621.312 where: short stacking energy: -267.528 Base-Backbone interact. energy: -1.743 local terms energy: -255.458154 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: 11.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -854.906524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.906524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.481502 (E_RNA) where: Base-Base interactions energy: -608.669 where: short stacking energy: -255.523 Base-Backbone interact. energy: 0.803 local terms energy: -258.615441 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -77.832 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -841.199322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.199322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.940943 (E_RNA) where: Base-Base interactions energy: -603.774 where: short stacking energy: -248.968 Base-Backbone interact. energy: -1.106 local terms energy: -247.061429 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -80.255 Dist. restrs. and SS energy: 10.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -818.759576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.759576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.795266 (E_RNA) where: Base-Base interactions energy: -585.076 where: short stacking energy: -245.016 Base-Backbone interact. energy: -0.640 local terms energy: -242.079488 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -71.638 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -763.883816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.883816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.762297 (E_RNA) where: Base-Base interactions energy: -535.193 where: short stacking energy: -211.150 Base-Backbone interact. energy: -1.645 local terms energy: -233.923982 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -772.272604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.272604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.031284 (E_RNA) where: Base-Base interactions energy: -548.236 where: short stacking energy: -207.663 Base-Backbone interact. energy: -1.689 local terms energy: -227.106437 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -718.872107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.872107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.848765 (E_RNA) where: Base-Base interactions energy: -509.642 where: short stacking energy: -207.680 Base-Backbone interact. energy: -0.463 local terms energy: -209.744200 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -677.575855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.575855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.931303 (E_RNA) where: Base-Base interactions energy: -473.625 where: short stacking energy: -185.027 Base-Backbone interact. energy: 0.520 local terms energy: -212.826334 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -681.717234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.717234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.156987 (E_RNA) where: Base-Base interactions energy: -491.295 where: short stacking energy: -188.677 Base-Backbone interact. energy: 1.941 local terms energy: -195.803594 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -623.580183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.580183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.434610 (E_RNA) where: Base-Base interactions energy: -458.486 where: short stacking energy: -172.420 Base-Backbone interact. energy: -2.147 local terms energy: -171.801355 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -872.918770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.918770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.953228 (E_RNA) where: Base-Base interactions energy: -628.261 where: short stacking energy: -269.830 Base-Backbone interact. energy: -0.366 local terms energy: -260.326287 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -79.237 Dist. restrs. and SS energy: 16.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -856.127215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.127215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.531565 (E_RNA) where: Base-Base interactions energy: -600.849 where: short stacking energy: -246.074 Base-Backbone interact. energy: -0.160 local terms energy: -266.522576 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -76.790 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -846.739606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.739606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.691426 (E_RNA) where: Base-Base interactions energy: -602.068 where: short stacking energy: -246.426 Base-Backbone interact. energy: -0.296 local terms energy: -251.326645 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -71.857 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -816.749416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.749416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.755628 (E_RNA) where: Base-Base interactions energy: -576.534 where: short stacking energy: -241.231 Base-Backbone interact. energy: -0.846 local terms energy: -246.374820 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -68.904 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -785.253865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.253865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.768456 (E_RNA) where: Base-Base interactions energy: -555.718 where: short stacking energy: -216.378 Base-Backbone interact. energy: 1.808 local terms energy: -235.858456 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -61.138 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -761.623516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.623516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.843131 (E_RNA) where: Base-Base interactions energy: -534.539 where: short stacking energy: -210.090 Base-Backbone interact. energy: -1.478 local terms energy: -230.826515 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -772.682812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.682812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.537177 (E_RNA) where: Base-Base interactions energy: -545.009 where: short stacking energy: -233.454 Base-Backbone interact. energy: -1.458 local terms energy: -236.070135 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -73.116 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -700.088167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.088167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.496308 (E_RNA) where: Base-Base interactions energy: -503.078 where: short stacking energy: -195.068 Base-Backbone interact. energy: -0.423 local terms energy: -201.995631 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -676.779082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.779082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.297369 (E_RNA) where: Base-Base interactions energy: -480.099 where: short stacking energy: -192.136 Base-Backbone interact. energy: -0.607 local terms energy: -205.591389 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -633.801499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.801499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.928232 (E_RNA) where: Base-Base interactions energy: -465.914 where: short stacking energy: -187.697 Base-Backbone interact. energy: -0.813 local terms energy: -175.201767 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -880.721588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.721588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.095973 (E_RNA) where: Base-Base interactions energy: -624.826 where: short stacking energy: -258.745 Base-Backbone interact. energy: -1.028 local terms energy: -262.241577 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -77.762 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -862.367731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.367731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.822780 (E_RNA) where: Base-Base interactions energy: -617.650 where: short stacking energy: -256.039 Base-Backbone interact. energy: -0.830 local terms energy: -255.342291 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -72.698 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -841.930848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.930848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.121777 (E_RNA) where: Base-Base interactions energy: -603.582 where: short stacking energy: -247.283 Base-Backbone interact. energy: -1.299 local terms energy: -244.239985 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -74.803 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -801.620058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.620058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.576526 (E_RNA) where: Base-Base interactions energy: -576.630 where: short stacking energy: -238.316 Base-Backbone interact. energy: -1.081 local terms energy: -230.865476 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -72.119 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -797.133102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.133102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.183843 (E_RNA) where: Base-Base interactions energy: -566.187 where: short stacking energy: -228.542 Base-Backbone interact. energy: -0.575 local terms energy: -232.422046 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -741.747362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.747362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.342793 (E_RNA) where: Base-Base interactions energy: -530.168 where: short stacking energy: -214.082 Base-Backbone interact. energy: -2.293 local terms energy: -216.881367 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -730.551873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.551873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.936120 (E_RNA) where: Base-Base interactions energy: -519.095 where: short stacking energy: -220.226 Base-Backbone interact. energy: 0.952 local terms energy: -223.793262 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 11.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -676.683989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.683989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.983471 (E_RNA) where: Base-Base interactions energy: -487.275 where: short stacking energy: -193.293 Base-Backbone interact. energy: -0.837 local terms energy: -197.871049 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -659.291183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.291183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.778415 (E_RNA) where: Base-Base interactions energy: -482.458 where: short stacking energy: -192.352 Base-Backbone interact. energy: -1.446 local terms energy: -183.874089 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -655.167541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.167541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.514293 (E_RNA) where: Base-Base interactions energy: -474.086 where: short stacking energy: -183.010 Base-Backbone interact. energy: 0.082 local terms energy: -183.511084 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -870.441066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.441066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.079987 (E_RNA) where: Base-Base interactions energy: -620.095 where: short stacking energy: -260.858 Base-Backbone interact. energy: -0.338 local terms energy: -258.647552 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -79.162 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -865.286014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.286014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.035993 (E_RNA) where: Base-Base interactions energy: -614.898 where: short stacking energy: -260.533 Base-Backbone interact. energy: -2.168 local terms energy: -262.970851 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -78.678 Dist. restrs. and SS energy: 14.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -840.988218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.988218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.006685 (E_RNA) where: Base-Base interactions energy: -611.611 where: short stacking energy: -250.524 Base-Backbone interact. energy: -1.291 local terms energy: -234.104716 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -70.082 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -800.951499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.951499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.995803 (E_RNA) where: Base-Base interactions energy: -572.013 where: short stacking energy: -229.813 Base-Backbone interact. energy: -1.051 local terms energy: -235.932429 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -760.332178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.332178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.673536 (E_RNA) where: Base-Base interactions energy: -537.935 where: short stacking energy: -219.845 Base-Backbone interact. energy: -1.009 local terms energy: -226.729449 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -752.363793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.363793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.974840 (E_RNA) where: Base-Base interactions energy: -535.681 where: short stacking energy: -215.977 Base-Backbone interact. energy: -0.243 local terms energy: -218.051328 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -740.829759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.829759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.903839 (E_RNA) where: Base-Base interactions energy: -549.390 where: short stacking energy: -208.655 Base-Backbone interact. energy: 1.010 local terms energy: -201.523606 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -676.785474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.785474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.134194 (E_RNA) where: Base-Base interactions energy: -482.949 where: short stacking energy: -174.165 Base-Backbone interact. energy: -1.162 local terms energy: -194.023324 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -650.402623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.402623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.574283 (E_RNA) where: Base-Base interactions energy: -473.199 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.159 local terms energy: -183.216630 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -650.471428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.471428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.037852 (E_RNA) where: Base-Base interactions energy: -464.174 where: short stacking energy: -160.781 Base-Backbone interact. energy: 1.019 local terms energy: -188.882587 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -870.999644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.999644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.868247 (E_RNA) where: Base-Base interactions energy: -620.197 where: short stacking energy: -264.519 Base-Backbone interact. energy: -0.631 local terms energy: -264.040263 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -75.490 Dist. restrs. and SS energy: 13.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -861.843702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.843702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.844142 (E_RNA) where: Base-Base interactions energy: -618.844 where: short stacking energy: -268.245 Base-Backbone interact. energy: -0.648 local terms energy: -252.352221 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -73.794 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -845.791513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.791513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.248002 (E_RNA) where: Base-Base interactions energy: -604.220 where: short stacking energy: -247.519 Base-Backbone interact. energy: -0.113 local terms energy: -247.915363 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -807.417908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.417908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.071980 (E_RNA) where: Base-Base interactions energy: -585.098 where: short stacking energy: -245.044 Base-Backbone interact. energy: -0.334 local terms energy: -227.640076 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -68.965 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -772.540406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.540406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.377076 (E_RNA) where: Base-Base interactions energy: -550.892 where: short stacking energy: -235.372 Base-Backbone interact. energy: -0.038 local terms energy: -233.446551 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 11.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -723.215530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.215530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.148512 (E_RNA) where: Base-Base interactions energy: -528.467 where: short stacking energy: -210.319 Base-Backbone interact. energy: -1.213 local terms energy: -201.467839 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -732.968303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.968303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.801897 (E_RNA) where: Base-Base interactions energy: -537.561 where: short stacking energy: -211.508 Base-Backbone interact. energy: -0.240 local terms energy: -196.000529 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -732.016715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.016715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.670553 (E_RNA) where: Base-Base interactions energy: -534.453 where: short stacking energy: -207.191 Base-Backbone interact. energy: 1.214 local terms energy: -206.431273 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -695.262658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.262658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.392853 (E_RNA) where: Base-Base interactions energy: -496.310 where: short stacking energy: -182.837 Base-Backbone interact. energy: -1.051 local terms energy: -199.031536 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -642.682035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.682035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.713645 (E_RNA) where: Base-Base interactions energy: -465.253 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.170 local terms energy: -181.290274 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 4.032 (S_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: 379 Temperature: 0.900000 Total energy: -882.771309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.771309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.791750 (E_RNA) where: Base-Base interactions energy: -636.347 where: short stacking energy: -251.965 Base-Backbone interact. energy: 0.429 local terms energy: -260.874477 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: 14.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -867.996365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.996365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.584845 (E_RNA) where: Base-Base interactions energy: -623.818 where: short stacking energy: -259.525 Base-Backbone interact. energy: -1.073 local terms energy: -252.693795 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -839.854294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.854294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.012128 (E_RNA) where: Base-Base interactions energy: -593.781 where: short stacking energy: -248.885 Base-Backbone interact. energy: -0.744 local terms energy: -253.486995 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -839.512262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.512262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.848453 (E_RNA) where: Base-Base interactions energy: -604.576 where: short stacking energy: -244.071 Base-Backbone interact. energy: -0.544 local terms energy: -239.728161 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -794.059050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.059050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.661840 (E_RNA) where: Base-Base interactions energy: -565.353 where: short stacking energy: -232.042 Base-Backbone interact. energy: -1.136 local terms energy: -238.173743 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -70.901 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -738.913013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.913013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.807714 (E_RNA) where: Base-Base interactions energy: -537.662 where: short stacking energy: -214.129 Base-Backbone interact. energy: 1.174 local terms energy: -205.319303 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -707.548717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.548717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.765177 (E_RNA) where: Base-Base interactions energy: -512.947 where: short stacking energy: -197.889 Base-Backbone interact. energy: -1.223 local terms energy: -198.595489 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -735.952576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.952576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.587823 (E_RNA) where: Base-Base interactions energy: -515.833 where: short stacking energy: -206.120 Base-Backbone interact. energy: -1.134 local terms energy: -225.621126 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -658.905718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.905718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.639483 (E_RNA) where: Base-Base interactions energy: -475.294 where: short stacking energy: -176.291 Base-Backbone interact. energy: 1.268 local terms energy: -187.613914 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -636.415801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.415801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.514037 (E_RNA) where: Base-Base interactions energy: -469.991 where: short stacking energy: -184.482 Base-Backbone interact. energy: -0.709 local terms energy: -168.813192 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -881.608784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.608784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.774265 (E_RNA) where: Base-Base interactions energy: -624.705 where: short stacking energy: -263.509 Base-Backbone interact. energy: -1.297 local terms energy: -267.772750 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: 12.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -859.282884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.282884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.462630 (E_RNA) where: Base-Base interactions energy: -608.696 where: short stacking energy: -250.362 Base-Backbone interact. energy: -0.327 local terms energy: -263.439442 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -75.905 Dist. restrs. and SS energy: 13.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -841.983030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.983030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.438197 (E_RNA) where: Base-Base interactions energy: -597.047 where: short stacking energy: -245.544 Base-Backbone interact. energy: -1.261 local terms energy: -250.130491 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -834.074628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.074628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.774553 (E_RNA) where: Base-Base interactions energy: -594.150 where: short stacking energy: -253.345 Base-Backbone interact. energy: -0.885 local terms energy: -247.740190 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -73.119 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -764.895062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.895062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.946932 (E_RNA) where: Base-Base interactions energy: -547.170 where: short stacking energy: -213.520 Base-Backbone interact. energy: 5.216 local terms energy: -223.992735 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -746.680970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.680970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.789261 (E_RNA) where: Base-Base interactions energy: -537.168 where: short stacking energy: -220.690 Base-Backbone interact. energy: -1.295 local terms energy: -214.325658 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -726.812258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.812258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.407362 (E_RNA) where: Base-Base interactions energy: -516.255 where: short stacking energy: -204.761 Base-Backbone interact. energy: -0.708 local terms energy: -218.444094 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -60.710 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -745.997294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.997294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.286368 (E_RNA) where: Base-Base interactions energy: -544.722 where: short stacking energy: -208.767 Base-Backbone interact. energy: 0.140 local terms energy: -202.704008 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 1.289 (S_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: 380 Temperature: 1.300000 Total energy: -699.967593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.967593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.826566 (E_RNA) where: Base-Base interactions energy: -491.974 where: short stacking energy: -196.036 Base-Backbone interact. energy: -0.540 local terms energy: -210.313223 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -647.549501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.549501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.503024 (E_RNA) where: Base-Base interactions energy: -479.826 where: short stacking energy: -186.065 Base-Backbone interact. energy: -1.523 local terms energy: -169.154570 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -883.123454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.123454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.968220 (E_RNA) where: Base-Base interactions energy: -620.041 where: short stacking energy: -253.111 Base-Backbone interact. energy: -1.095 local terms energy: -273.833141 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -77.504 Dist. restrs. and SS energy: 11.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -859.662789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.662789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.481072 (E_RNA) where: Base-Base interactions energy: -616.261 where: short stacking energy: -253.038 Base-Backbone interact. energy: 0.372 local terms energy: -258.591368 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: 14.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -857.150081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.150081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.308508 (E_RNA) where: Base-Base interactions energy: -606.488 where: short stacking energy: -243.085 Base-Backbone interact. energy: -1.487 local terms energy: -261.333059 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -74.355 Dist. restrs. and SS energy: 12.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -828.328013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.328013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.530907 (E_RNA) where: Base-Base interactions energy: -588.387 where: short stacking energy: -251.972 Base-Backbone interact. energy: -1.164 local terms energy: -245.980521 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -769.813306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.813306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.978107 (E_RNA) where: Base-Base interactions energy: -547.186 where: short stacking energy: -218.756 Base-Backbone interact. energy: -0.803 local terms energy: -222.989217 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -745.110361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.110361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.221422 (E_RNA) where: Base-Base interactions energy: -524.331 where: short stacking energy: -211.542 Base-Backbone interact. energy: 1.766 local terms energy: -226.657191 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -735.127752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.127752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.215249 (E_RNA) where: Base-Base interactions energy: -514.591 where: short stacking energy: -201.349 Base-Backbone interact. energy: -0.783 local terms energy: -221.841684 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -708.652709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.652709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.684315 (E_RNA) where: Base-Base interactions energy: -525.441 where: short stacking energy: -191.975 Base-Backbone interact. energy: -0.347 local terms energy: -183.896963 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -668.201005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.201005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.477261 (E_RNA) where: Base-Base interactions energy: -482.061 where: short stacking energy: -195.813 Base-Backbone interact. energy: -0.098 local terms energy: -188.317923 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -651.812813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.812813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.993590 (E_RNA) where: Base-Base interactions energy: -463.220 where: short stacking energy: -174.057 Base-Backbone interact. energy: -1.617 local terms energy: -191.156671 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -867.870198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.870198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.715016 (E_RNA) where: Base-Base interactions energy: -624.050 where: short stacking energy: -261.481 Base-Backbone interact. energy: 0.901 local terms energy: -255.565482 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -77.237 Dist. restrs. and SS energy: 10.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -870.828007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.828007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.866476 (E_RNA) where: Base-Base interactions energy: -619.944 where: short stacking energy: -266.074 Base-Backbone interact. energy: -0.143 local terms energy: -262.778894 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -78.324 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -842.096590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.096590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.067028 (E_RNA) where: Base-Base interactions energy: -599.616 where: short stacking energy: -243.994 Base-Backbone interact. energy: -0.232 local terms energy: -249.219729 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -828.524903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.524903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.121538 (E_RNA) where: Base-Base interactions energy: -596.820 where: short stacking energy: -243.747 Base-Backbone interact. energy: -2.261 local terms energy: -243.039588 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -73.249 Dist. restrs. and SS energy: 13.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -741.931491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.931491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.263137 (E_RNA) where: Base-Base interactions energy: -515.420 where: short stacking energy: -200.238 Base-Backbone interact. energy: 0.374 local terms energy: -230.217173 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -746.739691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.739691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.374019 (E_RNA) where: Base-Base interactions energy: -521.410 where: short stacking energy: -207.571 Base-Backbone interact. energy: 6.167 local terms energy: -232.131215 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -714.063148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.063148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.363416 (E_RNA) where: Base-Base interactions energy: -529.821 where: short stacking energy: -186.359 Base-Backbone interact. energy: -1.095 local terms energy: -184.446919 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -711.895282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.895282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.377559 (E_RNA) where: Base-Base interactions energy: -502.751 where: short stacking energy: -201.370 Base-Backbone interact. energy: -0.766 local terms energy: -215.860876 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -689.082269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.082269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.211150 (E_RNA) where: Base-Base interactions energy: -482.026 where: short stacking energy: -199.995 Base-Backbone interact. energy: -0.978 local terms energy: -208.207090 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -670.702465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.702465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.965180 (E_RNA) where: Base-Base interactions energy: -490.503 where: short stacking energy: -188.530 Base-Backbone interact. energy: 0.524 local terms energy: -189.986869 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -874.855545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.855545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.594930 (E_RNA) where: Base-Base interactions energy: -632.557 where: short stacking energy: -273.710 Base-Backbone interact. energy: 2.094 local terms energy: -259.131852 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -79.663 Dist. restrs. and SS energy: 14.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -855.601611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.601611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.967563 (E_RNA) where: Base-Base interactions energy: -614.907 where: short stacking energy: -249.032 Base-Backbone interact. energy: -0.483 local terms energy: -249.578067 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -71.791 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -853.931672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.931672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.609911 (E_RNA) where: Base-Base interactions energy: -614.490 where: short stacking energy: -260.242 Base-Backbone interact. energy: -0.849 local terms energy: -252.270893 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -74.705 Dist. restrs. and SS energy: 13.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -812.631447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.631447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.846063 (E_RNA) where: Base-Base interactions energy: -586.715 where: short stacking energy: -256.054 Base-Backbone interact. energy: -0.614 local terms energy: -239.517252 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -70.417 Dist. restrs. and SS energy: 14.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -755.025531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.025531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.492624 (E_RNA) where: Base-Base interactions energy: -533.868 where: short stacking energy: -201.775 Base-Backbone interact. energy: -0.848 local terms energy: -222.777036 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -55.317 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -721.635395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.635395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.179016 (E_RNA) where: Base-Base interactions energy: -515.874 where: short stacking energy: -209.250 Base-Backbone interact. energy: -1.333 local terms energy: -207.971996 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -742.802817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.802817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.902576 (E_RNA) where: Base-Base interactions energy: -540.333 where: short stacking energy: -219.635 Base-Backbone interact. energy: 1.407 local terms energy: -207.976961 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -57.357 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -710.808393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.808393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.938750 (E_RNA) where: Base-Base interactions energy: -514.822 where: short stacking energy: -205.851 Base-Backbone interact. energy: -0.463 local terms energy: -205.653313 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -703.140415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.140415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.510884 (E_RNA) where: Base-Base interactions energy: -502.003 where: short stacking energy: -184.592 Base-Backbone interact. energy: 0.171 local terms energy: -206.678997 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -639.942856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.942856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.216132 (E_RNA) where: Base-Base interactions energy: -465.640 where: short stacking energy: -179.908 Base-Backbone interact. energy: -1.521 local terms energy: -183.054994 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 10.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -879.896930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.896930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.377134 (E_RNA) where: Base-Base interactions energy: -624.622 where: short stacking energy: -265.057 Base-Backbone interact. energy: -0.326 local terms energy: -267.428931 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -79.823 Dist. restrs. and SS energy: 12.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -847.024688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.024688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.669606 (E_RNA) where: Base-Base interactions energy: -596.216 where: short stacking energy: -253.776 Base-Backbone interact. energy: -0.553 local terms energy: -258.901390 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -70.304 Dist. restrs. and SS energy: 8.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -836.503837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.503837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.555946 (E_RNA) where: Base-Base interactions energy: -593.561 where: short stacking energy: -253.418 Base-Backbone interact. energy: -0.456 local terms energy: -255.538813 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -75.203 Dist. restrs. and SS energy: 13.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -847.313334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.313334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.701247 (E_RNA) where: Base-Base interactions energy: -604.790 where: short stacking energy: -252.574 Base-Backbone interact. energy: 0.406 local terms energy: -254.316922 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 11.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -760.533482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.533482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.965375 (E_RNA) where: Base-Base interactions energy: -569.632 where: short stacking energy: -216.388 Base-Backbone interact. energy: -0.801 local terms energy: -194.533043 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -746.604447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.604447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.103595 (E_RNA) where: Base-Base interactions energy: -536.870 where: short stacking energy: -204.256 Base-Backbone interact. energy: -0.657 local terms energy: -213.576408 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -59.315 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -749.700193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.700193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.833806 (E_RNA) where: Base-Base interactions energy: -548.754 where: short stacking energy: -213.841 Base-Backbone interact. energy: 0.915 local terms energy: -204.995062 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -689.331161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.331161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.015410 (E_RNA) where: Base-Base interactions energy: -502.633 where: short stacking energy: -189.141 Base-Backbone interact. energy: -1.622 local terms energy: -191.759914 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -695.426792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.426792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.580010 (E_RNA) where: Base-Base interactions energy: -502.897 where: short stacking energy: -206.412 Base-Backbone interact. energy: 4.240 local terms energy: -203.923544 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -653.895789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.895789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.366478 (E_RNA) where: Base-Base interactions energy: -472.875 where: short stacking energy: -183.508 Base-Backbone interact. energy: 1.269 local terms energy: -184.760580 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -865.429212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.429212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.626324 (E_RNA) where: Base-Base interactions energy: -621.222 where: short stacking energy: -257.084 Base-Backbone interact. energy: -0.845 local terms energy: -255.559064 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -73.070 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -853.165226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.165226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.100853 (E_RNA) where: Base-Base interactions energy: -605.468 where: short stacking energy: -238.849 Base-Backbone interact. energy: -0.698 local terms energy: -253.935228 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -70.692 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -823.058690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.058690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.047297 (E_RNA) where: Base-Base interactions energy: -592.005 where: short stacking energy: -258.077 Base-Backbone interact. energy: -1.336 local terms energy: -237.707113 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -71.299 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -773.256826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.256826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.627319 (E_RNA) where: Base-Base interactions energy: -567.376 where: short stacking energy: -225.016 Base-Backbone interact. energy: 2.280 local terms energy: -212.531811 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -798.501592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.501592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.421854 (E_RNA) where: Base-Base interactions energy: -576.286 where: short stacking energy: -235.234 Base-Backbone interact. energy: 0.240 local terms energy: -237.375945 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 14.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -744.885441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.885441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.743668 (E_RNA) where: Base-Base interactions energy: -543.410 where: short stacking energy: -214.899 Base-Backbone interact. energy: -1.319 local terms energy: -201.014809 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -742.162139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.162139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.052426 (E_RNA) where: Base-Base interactions energy: -542.049 where: short stacking energy: -220.513 Base-Backbone interact. energy: -2.376 local terms energy: -203.626934 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -716.954188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.954188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.183153 (E_RNA) where: Base-Base interactions energy: -518.162 where: short stacking energy: -199.424 Base-Backbone interact. energy: -0.496 local terms energy: -202.526125 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -53.320 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -688.950650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.950650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.336055 (E_RNA) where: Base-Base interactions energy: -486.790 where: short stacking energy: -179.628 Base-Backbone interact. energy: -1.774 local terms energy: -205.772446 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -643.825382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.825382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.391183 (E_RNA) where: Base-Base interactions energy: -448.341 where: short stacking energy: -161.179 Base-Backbone interact. energy: -1.101 local terms energy: -200.949597 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -870.393819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.393819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.004872 (E_RNA) where: Base-Base interactions energy: -615.550 where: short stacking energy: -259.061 Base-Backbone interact. energy: -1.546 local terms energy: -263.909041 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: 10.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -865.611017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.611017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.383430 (E_RNA) where: Base-Base interactions energy: -614.436 where: short stacking energy: -258.772 Base-Backbone interact. energy: -0.740 local terms energy: -266.207424 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: 15.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -825.696553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.696553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.635992 (E_RNA) where: Base-Base interactions energy: -594.803 where: short stacking energy: -238.119 Base-Backbone interact. energy: 1.234 local terms energy: -238.067178 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -69.673 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -780.435709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.435709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.792061 (E_RNA) where: Base-Base interactions energy: -554.397 where: short stacking energy: -222.374 Base-Backbone interact. energy: 0.862 local terms energy: -236.256836 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -817.315760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.315760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.579134 (E_RNA) where: Base-Base interactions energy: -592.381 where: short stacking energy: -242.243 Base-Backbone interact. energy: -2.198 local terms energy: -233.000260 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 10.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -734.238784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.007669 (E_RNA) where: Base-Base interactions energy: -537.456 where: short stacking energy: -215.777 Base-Backbone interact. energy: -0.244 local terms energy: -197.307397 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -732.374165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.374165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.891980 (E_RNA) where: Base-Base interactions energy: -534.429 where: short stacking energy: -209.549 Base-Backbone interact. energy: 2.515 local terms energy: -206.978059 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -736.609241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.609241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.739927 (E_RNA) where: Base-Base interactions energy: -522.704 where: short stacking energy: -213.663 Base-Backbone interact. energy: -0.413 local terms energy: -218.623465 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -681.869965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.869965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.238315 (E_RNA) where: Base-Base interactions energy: -481.151 where: short stacking energy: -192.086 Base-Backbone interact. energy: 0.505 local terms energy: -204.592143 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -674.243086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.243086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.628012 (E_RNA) where: Base-Base interactions energy: -491.954 where: short stacking energy: -197.530 Base-Backbone interact. energy: 0.998 local terms energy: -196.672506 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: 13.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -870.305634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.305634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.099930 (E_RNA) where: Base-Base interactions energy: -619.331 where: short stacking energy: -254.828 Base-Backbone interact. energy: -0.602 local terms energy: -261.167072 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -74.262 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -853.437327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.437327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.482497 (E_RNA) where: Base-Base interactions energy: -606.544 where: short stacking energy: -247.079 Base-Backbone interact. energy: -2.124 local terms energy: -259.814985 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: 15.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -837.662277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.662277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.469246 (E_RNA) where: Base-Base interactions energy: -601.844 where: short stacking energy: -260.548 Base-Backbone interact. energy: -0.556 local terms energy: -243.069479 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -74.059 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -836.744128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.744128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.496296 (E_RNA) where: Base-Base interactions energy: -602.681 where: short stacking energy: -245.535 Base-Backbone interact. energy: 1.063 local terms energy: -243.878268 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -761.982511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.982511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.975439 (E_RNA) where: Base-Base interactions energy: -528.964 where: short stacking energy: -214.117 Base-Backbone interact. energy: -1.244 local terms energy: -233.768054 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -739.675867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.675867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.124523 (E_RNA) where: Base-Base interactions energy: -532.687 where: short stacking energy: -203.507 Base-Backbone interact. energy: -0.271 local terms energy: -207.166017 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -725.218329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.218329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.498250 (E_RNA) where: Base-Base interactions energy: -511.073 where: short stacking energy: -198.852 Base-Backbone interact. energy: -0.850 local terms energy: -216.575210 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -60.093 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -750.650961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.650961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.192791 (E_RNA) where: Base-Base interactions energy: -530.897 where: short stacking energy: -216.664 Base-Backbone interact. energy: -1.070 local terms energy: -221.225218 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -691.938556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.938556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.999287 (E_RNA) where: Base-Base interactions energy: -507.702 where: short stacking energy: -195.537 Base-Backbone interact. energy: 1.921 local terms energy: -188.218275 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -663.538684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.538684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.716344 (E_RNA) where: Base-Base interactions energy: -484.606 where: short stacking energy: -173.249 Base-Backbone interact. energy: -1.140 local terms energy: -182.970961 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -879.485900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.485900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.025912 (E_RNA) where: Base-Base interactions energy: -622.135 where: short stacking energy: -267.517 Base-Backbone interact. energy: -0.887 local terms energy: -270.004524 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -77.996 Dist. restrs. and SS energy: 13.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -853.968256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.968256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.785440 (E_RNA) where: Base-Base interactions energy: -610.322 where: short stacking energy: -255.795 Base-Backbone interact. energy: -0.693 local terms energy: -257.769903 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -74.736 Dist. restrs. and SS energy: 14.817 (S_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: 388 Temperature: 1.000000 Total energy: -827.915847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.915847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.592911 (E_RNA) where: Base-Base interactions energy: -580.205 where: short stacking energy: -228.751 Base-Backbone interact. energy: -0.750 local terms energy: -259.637098 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -68.880 Dist. restrs. and SS energy: 12.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -825.115953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.115953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.175212 (E_RNA) where: Base-Base interactions energy: -610.302 where: short stacking energy: -241.061 Base-Backbone interact. energy: -0.650 local terms energy: -225.223655 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 11.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -756.330863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.330863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.083289 (E_RNA) where: Base-Base interactions energy: -544.611 where: short stacking energy: -207.316 Base-Backbone interact. energy: 0.364 local terms energy: -212.836594 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -761.416752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.416752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.826930 (E_RNA) where: Base-Base interactions energy: -534.246 where: short stacking energy: -222.756 Base-Backbone interact. energy: 0.301 local terms energy: -227.881448 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -750.654738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.654738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.725627 (E_RNA) where: Base-Base interactions energy: -542.884 where: short stacking energy: -207.077 Base-Backbone interact. energy: -0.631 local terms energy: -209.210401 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -722.360073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.360073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.817659 (E_RNA) where: Base-Base interactions energy: -527.226 where: short stacking energy: -204.135 Base-Backbone interact. energy: -0.139 local terms energy: -205.453332 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 10.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -676.663193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.663193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.911068 (E_RNA) where: Base-Base interactions energy: -494.067 where: short stacking energy: -183.381 Base-Backbone interact. energy: 1.205 local terms energy: -191.048976 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -637.317816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.317816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.002681 (E_RNA) where: Base-Base interactions energy: -445.790 where: short stacking energy: -166.887 Base-Backbone interact. energy: -1.404 local terms energy: -195.808956 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -883.885524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.885524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.123365 (E_RNA) where: Base-Base interactions energy: -631.249 where: short stacking energy: -265.169 Base-Backbone interact. energy: -0.249 local terms energy: -263.625297 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -78.661 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -865.332469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.332469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.453964 (E_RNA) where: Base-Base interactions energy: -618.817 where: short stacking energy: -260.457 Base-Backbone interact. energy: 0.395 local terms energy: -261.032289 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -77.051 Dist. restrs. and SS energy: 14.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -820.968221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.968221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.151200 (E_RNA) where: Base-Base interactions energy: -589.211 where: short stacking energy: -239.725 Base-Backbone interact. energy: 1.286 local terms energy: -243.226695 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -814.004039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.004039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.817049 (E_RNA) where: Base-Base interactions energy: -587.535 where: short stacking energy: -229.565 Base-Backbone interact. energy: 2.287 local terms energy: -238.568460 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -768.684406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.684406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.370954 (E_RNA) where: Base-Base interactions energy: -538.943 where: short stacking energy: -205.496 Base-Backbone interact. energy: -0.554 local terms energy: -229.873091 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -746.443618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.443618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.196286 (E_RNA) where: Base-Base interactions energy: -533.247 where: short stacking energy: -205.053 Base-Backbone interact. energy: 5.704 local terms energy: -220.653467 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -745.239874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.239874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.545841 (E_RNA) where: Base-Base interactions energy: -545.583 where: short stacking energy: -205.152 Base-Backbone interact. energy: -1.470 local terms energy: -198.492768 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -53.422 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -695.562156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.562156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.471915 (E_RNA) where: Base-Base interactions energy: -498.460 where: short stacking energy: -199.610 Base-Backbone interact. energy: -1.818 local terms energy: -203.193623 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -672.373608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.373608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.182033 (E_RNA) where: Base-Base interactions energy: -486.757 where: short stacking energy: -190.022 Base-Backbone interact. energy: 3.464 local terms energy: -196.888579 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -613.423887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.423887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.286442 (E_RNA) where: Base-Base interactions energy: -451.761 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.857 local terms energy: -172.668329 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 11.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -885.502555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.502555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.911974 (E_RNA) where: Base-Base interactions energy: -631.633 where: short stacking energy: -267.360 Base-Backbone interact. energy: -0.440 local terms energy: -265.839348 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -76.104 Dist. restrs. and SS energy: 12.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -854.328773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.328773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.104880 (E_RNA) where: Base-Base interactions energy: -602.249 where: short stacking energy: -259.723 Base-Backbone interact. energy: 0.342 local terms energy: -262.197893 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -840.021614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.021614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.685413 (E_RNA) where: Base-Base interactions energy: -603.737 where: short stacking energy: -243.551 Base-Backbone interact. energy: -2.700 local terms energy: -240.248125 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -812.638227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.638227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.317405 (E_RNA) where: Base-Base interactions energy: -582.600 where: short stacking energy: -235.568 Base-Backbone interact. energy: -0.101 local terms energy: -239.616283 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -769.132243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.132243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.004981 (E_RNA) where: Base-Base interactions energy: -548.834 where: short stacking energy: -206.373 Base-Backbone interact. energy: 0.448 local terms energy: -221.618450 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -738.435945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.435945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.227805 (E_RNA) where: Base-Base interactions energy: -519.784 where: short stacking energy: -212.745 Base-Backbone interact. energy: -1.652 local terms energy: -220.791235 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -737.481292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.481292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.183942 (E_RNA) where: Base-Base interactions energy: -521.447 where: short stacking energy: -212.936 Base-Backbone interact. energy: -0.701 local terms energy: -221.036076 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -703.250195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.250195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.627491 (E_RNA) where: Base-Base interactions energy: -495.599 where: short stacking energy: -201.677 Base-Backbone interact. energy: -2.602 local terms energy: -214.427126 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -680.641332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.641332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.537858 (E_RNA) where: Base-Base interactions energy: -489.437 where: short stacking energy: -196.704 Base-Backbone interact. energy: 0.648 local terms energy: -197.749336 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -636.287978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.287978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.650633 (E_RNA) where: Base-Base interactions energy: -467.613 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.875 local terms energy: -177.162551 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 9.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -874.967078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.967078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.745684 (E_RNA) where: Base-Base interactions energy: -613.076 where: short stacking energy: -255.549 Base-Backbone interact. energy: 0.337 local terms energy: -275.006702 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -77.876 Dist. restrs. and SS energy: 12.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -855.652147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.652147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.131318 (E_RNA) where: Base-Base interactions energy: -610.873 where: short stacking energy: -260.830 Base-Backbone interact. energy: 0.278 local terms energy: -254.535716 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -854.578710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.578710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.529226 (E_RNA) where: Base-Base interactions energy: -618.410 where: short stacking energy: -254.552 Base-Backbone interact. energy: -0.416 local terms energy: -239.703379 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -69.986 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -815.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.203249 (E_RNA) where: Base-Base interactions energy: -583.163 where: short stacking energy: -245.437 Base-Backbone interact. energy: -0.438 local terms energy: -246.601938 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -73.867 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -775.090636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.090636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.674982 (E_RNA) where: Base-Base interactions energy: -551.321 where: short stacking energy: -222.920 Base-Backbone interact. energy: -0.434 local terms energy: -223.920063 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -738.608296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.608296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.305725 (E_RNA) where: Base-Base interactions energy: -521.561 where: short stacking energy: -211.948 Base-Backbone interact. energy: -1.587 local terms energy: -217.158559 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -762.641334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.641334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.760775 (E_RNA) where: Base-Base interactions energy: -550.049 where: short stacking energy: -201.089 Base-Backbone interact. energy: -0.620 local terms energy: -215.092717 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -673.493093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.493093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.053317 (E_RNA) where: Base-Base interactions energy: -488.303 where: short stacking energy: -176.330 Base-Backbone interact. energy: -0.632 local terms energy: -190.119231 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -673.792097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.792097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.027333 (E_RNA) where: Base-Base interactions energy: -488.265 where: short stacking energy: -182.802 Base-Backbone interact. energy: -0.636 local terms energy: -190.125730 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -662.244056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.244056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.266156 (E_RNA) where: Base-Base interactions energy: -475.288 where: short stacking energy: -186.280 Base-Backbone interact. energy: -1.293 local terms energy: -191.684449 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -870.228766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.228766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.753901 (E_RNA) where: Base-Base interactions energy: -601.269 where: short stacking energy: -248.988 Base-Backbone interact. energy: 0.948 local terms energy: -277.433027 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -75.316 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -872.547929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.547929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.284749 (E_RNA) where: Base-Base interactions energy: -622.235 where: short stacking energy: -254.642 Base-Backbone interact. energy: -0.989 local terms energy: -255.060518 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -849.547548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.547548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.262018 (E_RNA) where: Base-Base interactions energy: -610.130 where: short stacking energy: -259.706 Base-Backbone interact. energy: -0.709 local terms energy: -249.423131 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: 10.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -820.700793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.700793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.251374 (E_RNA) where: Base-Base interactions energy: -602.754 where: short stacking energy: -250.664 Base-Backbone interact. energy: -0.975 local terms energy: -234.522432 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: 17.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -756.543991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.543991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.996969 (E_RNA) where: Base-Base interactions energy: -527.372 where: short stacking energy: -207.748 Base-Backbone interact. energy: 4.198 local terms energy: -235.822422 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -748.855621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.855621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.771942 (E_RNA) where: Base-Base interactions energy: -536.287 where: short stacking energy: -209.127 Base-Backbone interact. energy: 1.752 local terms energy: -216.237011 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -749.076210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.076210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.374372 (E_RNA) where: Base-Base interactions energy: -533.942 where: short stacking energy: -200.939 Base-Backbone interact. energy: 1.657 local terms energy: -220.089649 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -695.669373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.669373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.531569 (E_RNA) where: Base-Base interactions energy: -501.380 where: short stacking energy: -191.736 Base-Backbone interact. energy: -1.239 local terms energy: -201.912880 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -690.518385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.518385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.061930 (E_RNA) where: Base-Base interactions energy: -498.772 where: short stacking energy: -197.696 Base-Backbone interact. energy: -0.257 local terms energy: -202.033103 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -664.785591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.785591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.105664 (E_RNA) where: Base-Base interactions energy: -507.018 where: short stacking energy: -182.154 Base-Backbone interact. energy: 0.895 local terms energy: -168.982376 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 10.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -872.070858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.070858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.404861 (E_RNA) where: Base-Base interactions energy: -622.250 where: short stacking energy: -255.619 Base-Backbone interact. energy: 2.270 local terms energy: -259.424272 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -76.592 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -873.814926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.814926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.328567 (E_RNA) where: Base-Base interactions energy: -619.992 where: short stacking energy: -245.696 Base-Backbone interact. energy: -0.931 local terms energy: -257.405875 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -73.305 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -840.054666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.054666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.477435 (E_RNA) where: Base-Base interactions energy: -593.128 where: short stacking energy: -255.132 Base-Backbone interact. energy: -1.237 local terms energy: -254.111989 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -815.296968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.296968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.978476 (E_RNA) where: Base-Base interactions energy: -584.162 where: short stacking energy: -244.547 Base-Backbone interact. energy: -0.127 local terms energy: -239.689581 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -770.415740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.415740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.779529 (E_RNA) where: Base-Base interactions energy: -543.610 where: short stacking energy: -221.221 Base-Backbone interact. energy: 0.564 local terms energy: -229.733983 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -742.481020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.481020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.906091 (E_RNA) where: Base-Base interactions energy: -527.635 where: short stacking energy: -223.045 Base-Backbone interact. energy: 3.812 local terms energy: -224.082883 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -721.079368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.079368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.691258 (E_RNA) where: Base-Base interactions energy: -515.569 where: short stacking energy: -207.673 Base-Backbone interact. energy: -1.359 local terms energy: -204.763598 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -696.675145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.675145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.693982 (E_RNA) where: Base-Base interactions energy: -512.526 where: short stacking energy: -206.700 Base-Backbone interact. energy: 0.330 local terms energy: -194.497845 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -673.653231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.653231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.538686 (E_RNA) where: Base-Base interactions energy: -474.022 where: short stacking energy: -189.144 Base-Backbone interact. energy: 1.817 local terms energy: -204.333963 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -702.068012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.068012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.435850 (E_RNA) where: Base-Base interactions energy: -520.319 where: short stacking energy: -190.157 Base-Backbone interact. energy: 0.872 local terms energy: -190.988557 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -882.606482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.606482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.878349 (E_RNA) where: Base-Base interactions energy: -630.855 where: short stacking energy: -258.816 Base-Backbone interact. energy: -0.454 local terms energy: -256.569333 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -855.004775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.004775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.121042 (E_RNA) where: Base-Base interactions energy: -624.900 where: short stacking energy: -249.735 Base-Backbone interact. energy: 0.543 local terms energy: -238.763394 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -69.014 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -844.632078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.632078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.242037 (E_RNA) where: Base-Base interactions energy: -607.332 where: short stacking energy: -250.849 Base-Backbone interact. energy: 0.392 local terms energy: -248.301636 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -72.294 Dist. restrs. and SS energy: 10.610 (S_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: 394 Temperature: 1.050000 Total energy: -805.543859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.543859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.376686 (E_RNA) where: Base-Base interactions energy: -574.777 where: short stacking energy: -234.443 Base-Backbone interact. energy: -0.562 local terms energy: -240.037087 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -785.372679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.372679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.572864 (E_RNA) where: Base-Base interactions energy: -576.622 where: short stacking energy: -225.540 Base-Backbone interact. energy: -0.200 local terms energy: -209.751191 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 1.200 (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: 394 Temperature: 1.150000 Total energy: -727.200871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.200871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.780989 (E_RNA) where: Base-Base interactions energy: -535.727 where: short stacking energy: -204.194 Base-Backbone interact. energy: -0.442 local terms energy: -191.612389 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -711.106261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.106261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.185432 (E_RNA) where: Base-Base interactions energy: -514.150 where: short stacking energy: -199.499 Base-Backbone interact. energy: 0.000 local terms energy: -204.035416 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -706.749307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.749307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.551176 (E_RNA) where: Base-Base interactions energy: -494.422 where: short stacking energy: -200.292 Base-Backbone interact. energy: 0.187 local terms energy: -216.316310 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -691.213218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.213218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.666749 (E_RNA) where: Base-Base interactions energy: -496.515 where: short stacking energy: -197.747 Base-Backbone interact. energy: -1.975 local terms energy: -196.177005 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -661.727091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.727091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.364100 (E_RNA) where: Base-Base interactions energy: -478.938 where: short stacking energy: -180.429 Base-Backbone interact. energy: 2.429 local terms energy: -197.854819 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 12.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -884.619281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.619281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.730072 (E_RNA) where: Base-Base interactions energy: -625.022 where: short stacking energy: -268.122 Base-Backbone interact. energy: -0.601 local terms energy: -263.106838 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -73.361 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -868.223313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.223313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.781404 (E_RNA) where: Base-Base interactions energy: -622.769 where: short stacking energy: -258.625 Base-Backbone interact. energy: 1.702 local terms energy: -258.714758 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -76.901 Dist. restrs. and SS energy: 11.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -841.133854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.133854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.129835 (E_RNA) where: Base-Base interactions energy: -603.360 where: short stacking energy: -249.482 Base-Backbone interact. energy: -0.119 local terms energy: -245.650872 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -809.198865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.198865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.197188 (E_RNA) where: Base-Base interactions energy: -605.145 where: short stacking energy: -241.065 Base-Backbone interact. energy: 0.521 local terms energy: -220.573119 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 15.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -767.901443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.901443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.013515 (E_RNA) where: Base-Base interactions energy: -542.934 where: short stacking energy: -206.450 Base-Backbone interact. energy: -1.072 local terms energy: -225.007813 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -757.798687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.798687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.799663 (E_RNA) where: Base-Base interactions energy: -557.360 where: short stacking energy: -232.288 Base-Backbone interact. energy: 2.440 local terms energy: -207.879215 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -706.086456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.086456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.856382 (E_RNA) where: Base-Base interactions energy: -517.159 where: short stacking energy: -202.347 Base-Backbone interact. energy: 0.946 local terms energy: -199.644074 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -714.775060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.775060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.195036 (E_RNA) where: Base-Base interactions energy: -516.265 where: short stacking energy: -207.747 Base-Backbone interact. energy: 1.143 local terms energy: -205.073646 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -634.366319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.366319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.688733 (E_RNA) where: Base-Base interactions energy: -471.381 where: short stacking energy: -186.257 Base-Backbone interact. energy: -0.922 local terms energy: -173.385347 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -638.697157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.697157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.677990 (E_RNA) where: Base-Base interactions energy: -449.871 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.156 local terms energy: -193.650547 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -875.557114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.557114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.475397 (E_RNA) where: Base-Base interactions energy: -622.141 where: short stacking energy: -251.176 Base-Backbone interact. energy: -1.365 local terms energy: -262.969069 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -864.241371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.241371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.462655 (E_RNA) where: Base-Base interactions energy: -614.414 where: short stacking energy: -258.105 Base-Backbone interact. energy: -0.297 local terms energy: -255.751180 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -75.613 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -831.031893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.031893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.370599 (E_RNA) where: Base-Base interactions energy: -594.848 where: short stacking energy: -239.235 Base-Backbone interact. energy: 0.147 local terms energy: -250.670199 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: 14.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -827.945126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.945126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.040357 (E_RNA) where: Base-Base interactions energy: -583.872 where: short stacking energy: -239.567 Base-Backbone interact. energy: -0.979 local terms energy: -260.189459 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -78.737 Dist. restrs. and SS energy: 17.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -765.742936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.742936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.075448 (E_RNA) where: Base-Base interactions energy: -560.048 where: short stacking energy: -233.901 Base-Backbone interact. energy: -1.535 local terms energy: -210.492902 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -756.152105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.152105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.403052 (E_RNA) where: Base-Base interactions energy: -543.365 where: short stacking energy: -220.127 Base-Backbone interact. energy: -0.507 local terms energy: -216.530996 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -743.899307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.899307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.134247 (E_RNA) where: Base-Base interactions energy: -536.562 where: short stacking energy: -197.016 Base-Backbone interact. energy: -2.152 local terms energy: -210.419808 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -705.453987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.453987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.252690 (E_RNA) where: Base-Base interactions energy: -505.428 where: short stacking energy: -190.750 Base-Backbone interact. energy: -0.817 local terms energy: -204.007332 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -670.891925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.891925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.363886 (E_RNA) where: Base-Base interactions energy: -482.825 where: short stacking energy: -176.794 Base-Backbone interact. energy: -2.177 local terms energy: -191.362009 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -54.716 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -652.542416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.542416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.896343 (E_RNA) where: Base-Base interactions energy: -471.102 where: short stacking energy: -189.435 Base-Backbone interact. energy: -0.197 local terms energy: -187.597673 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -875.988671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.988671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.142830 (E_RNA) where: Base-Base interactions energy: -628.006 where: short stacking energy: -263.127 Base-Backbone interact. energy: -0.466 local terms energy: -258.671367 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -74.421 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -866.045966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.045966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.440413 (E_RNA) where: Base-Base interactions energy: -614.252 where: short stacking energy: -250.491 Base-Backbone interact. energy: -0.650 local terms energy: -257.538267 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -74.652 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -842.828588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.828588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.005447 (E_RNA) where: Base-Base interactions energy: -594.814 where: short stacking energy: -257.752 Base-Backbone interact. energy: 0.634 local terms energy: -258.824952 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -74.192 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -772.046053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.046053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.113057 (E_RNA) where: Base-Base interactions energy: -556.545 where: short stacking energy: -218.071 Base-Backbone interact. energy: -1.273 local terms energy: -222.295011 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -796.905175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.905175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.586025 (E_RNA) where: Base-Base interactions energy: -573.296 where: short stacking energy: -229.704 Base-Backbone interact. energy: -0.003 local terms energy: -239.286709 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -72.386 Dist. restrs. and SS energy: 15.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -753.306757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.306757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.356663 (E_RNA) where: Base-Base interactions energy: -542.834 where: short stacking energy: -199.672 Base-Backbone interact. energy: 0.949 local terms energy: -216.472448 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -738.036780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.036780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.193041 (E_RNA) where: Base-Base interactions energy: -514.564 where: short stacking energy: -214.827 Base-Backbone interact. energy: -0.161 local terms energy: -226.468656 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -696.803776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.803776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.363478 (E_RNA) where: Base-Base interactions energy: -494.746 where: short stacking energy: -192.471 Base-Backbone interact. energy: 1.332 local terms energy: -205.949620 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -689.660532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.660532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.454072 (E_RNA) where: Base-Base interactions energy: -486.934 where: short stacking energy: -189.504 Base-Backbone interact. energy: -0.976 local terms energy: -209.544769 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -658.651294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.651294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.208920 (E_RNA) where: Base-Base interactions energy: -471.169 where: short stacking energy: -175.981 Base-Backbone interact. energy: 0.261 local terms energy: -190.301500 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -878.058826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.058826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.990719 (E_RNA) where: Base-Base interactions energy: -624.957 where: short stacking energy: -260.195 Base-Backbone interact. energy: 0.477 local terms energy: -260.510517 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -853.096099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.096099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.755477 (E_RNA) where: Base-Base interactions energy: -603.163 where: short stacking energy: -253.498 Base-Backbone interact. energy: -0.626 local terms energy: -258.966309 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -71.046 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -847.614968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.614968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.748225 (E_RNA) where: Base-Base interactions energy: -609.727 where: short stacking energy: -254.467 Base-Backbone interact. energy: -0.167 local terms energy: -251.854391 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -75.866 Dist. restrs. and SS energy: 14.133 (S_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: 398 Temperature: 1.050000 Total energy: -775.180035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.180035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.476690 (E_RNA) where: Base-Base interactions energy: -557.114 where: short stacking energy: -213.817 Base-Backbone interact. energy: -0.992 local terms energy: -223.370944 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -62.175 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -823.046269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.046269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.814503 (E_RNA) where: Base-Base interactions energy: -596.770 where: short stacking energy: -249.130 Base-Backbone interact. energy: -1.546 local terms energy: -236.498733 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: 11.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -774.073532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.073532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.021414 (E_RNA) where: Base-Base interactions energy: -559.500 where: short stacking energy: -208.516 Base-Backbone interact. energy: -0.540 local terms energy: -216.981092 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -711.750559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.750559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.534465 (E_RNA) where: Base-Base interactions energy: -514.840 where: short stacking energy: -197.860 Base-Backbone interact. energy: -0.001 local terms energy: -200.693430 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -707.546258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.546258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.650135 (E_RNA) where: Base-Base interactions energy: -493.517 where: short stacking energy: -193.539 Base-Backbone interact. energy: -0.667 local terms energy: -214.466254 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -678.441766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.441766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.617789 (E_RNA) where: Base-Base interactions energy: -464.897 where: short stacking energy: -194.583 Base-Backbone interact. energy: -0.409 local terms energy: -219.311716 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -664.653129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.653129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.393126 (E_RNA) where: Base-Base interactions energy: -482.859 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.688 local terms energy: -188.846254 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -872.650833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.650833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.918827 (E_RNA) where: Base-Base interactions energy: -620.785 where: short stacking energy: -258.422 Base-Backbone interact. energy: -0.007 local terms energy: -257.126488 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -862.649359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.649359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.429501 (E_RNA) where: Base-Base interactions energy: -607.538 where: short stacking energy: -262.015 Base-Backbone interact. energy: -0.383 local terms energy: -263.509187 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -80.456 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -838.341820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.341820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.385613 (E_RNA) where: Base-Base interactions energy: -598.188 where: short stacking energy: -238.270 Base-Backbone interact. energy: 0.382 local terms energy: -251.580288 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 11.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -800.516402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.516402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.162003 (E_RNA) where: Base-Base interactions energy: -571.204 where: short stacking energy: -234.262 Base-Backbone interact. energy: -0.339 local terms energy: -236.619547 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -756.172089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.172089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.772295 (E_RNA) where: Base-Base interactions energy: -553.637 where: short stacking energy: -224.960 Base-Backbone interact. energy: 0.001 local terms energy: -211.136020 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 8.600 (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: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -726.982247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.982247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.944953 (E_RNA) where: Base-Base interactions energy: -525.194 where: short stacking energy: -206.094 Base-Backbone interact. energy: -1.685 local terms energy: -207.066452 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -760.209472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.209472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.830381 (E_RNA) where: Base-Base interactions energy: -544.204 where: short stacking energy: -217.475 Base-Backbone interact. energy: 0.924 local terms energy: -222.550421 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -687.935977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.935977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.458578 (E_RNA) where: Base-Base interactions energy: -489.651 where: short stacking energy: -201.113 Base-Backbone interact. energy: -0.196 local terms energy: -205.611774 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -682.027127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.027127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.384736 (E_RNA) where: Base-Base interactions energy: -485.702 where: short stacking energy: -195.250 Base-Backbone interact. energy: -0.473 local terms energy: -197.209507 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -635.041583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.041583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.661980 (E_RNA) where: Base-Base interactions energy: -472.577 where: short stacking energy: -177.971 Base-Backbone interact. energy: -0.806 local terms energy: -176.278760 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 14.620 (S_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: 400 Temperature: 0.900000 Total energy: -873.492602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.492602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.997713 (E_RNA) where: Base-Base interactions energy: -610.532 where: short stacking energy: -257.785 Base-Backbone interact. energy: -0.106 local terms energy: -270.359347 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -78.547 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -859.574097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.574097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.252069 (E_RNA) where: Base-Base interactions energy: -618.394 where: short stacking energy: -257.607 Base-Backbone interact. energy: -1.063 local terms energy: -249.795320 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -76.209 Dist. restrs. and SS energy: 9.678 (S_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: 400 Temperature: 1.000000 Total energy: -841.980893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.980893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.474618 (E_RNA) where: Base-Base interactions energy: -604.015 where: short stacking energy: -255.592 Base-Backbone interact. energy: 0.233 local terms energy: -249.693015 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -72.744 Dist. restrs. and SS energy: 11.494 (S_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: 400 Temperature: 1.050000 Total energy: -809.208953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.208953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.477126 (E_RNA) where: Base-Base interactions energy: -578.088 where: short stacking energy: -235.649 Base-Backbone interact. energy: -0.962 local terms energy: -237.426420 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -66.294 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -745.600937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.600937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.915077 (E_RNA) where: Base-Base interactions energy: -544.902 where: short stacking energy: -220.014 Base-Backbone interact. energy: -0.327 local terms energy: -206.686015 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -716.833178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.833178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.325443 (E_RNA) where: Base-Base interactions energy: -521.767 where: short stacking energy: -217.368 Base-Backbone interact. energy: 1.598 local terms energy: -204.156325 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -724.330316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.330316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.314744 (E_RNA) where: Base-Base interactions energy: -514.498 where: short stacking energy: -196.747 Base-Backbone interact. energy: -1.165 local terms energy: -212.652738 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -720.428993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.428993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.429007 (E_RNA) where: Base-Base interactions energy: -515.007 where: short stacking energy: -202.461 Base-Backbone interact. energy: -0.931 local terms energy: -209.491463 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -674.604214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.604214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.632243 (E_RNA) where: Base-Base interactions energy: -477.282 where: short stacking energy: -191.537 Base-Backbone interact. energy: -2.031 local terms energy: -210.319173 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 15.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -629.546561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.546561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.829819 (E_RNA) where: Base-Base interactions energy: -441.622 where: short stacking energy: -175.477 Base-Backbone interact. energy: -1.531 local terms energy: -194.676111 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -868.371719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.371719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.797851 (E_RNA) where: Base-Base interactions energy: -610.257 where: short stacking energy: -262.268 Base-Backbone interact. energy: -1.168 local terms energy: -267.372604 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -78.132 Dist. restrs. and SS energy: 10.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -853.565462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.565462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.638836 (E_RNA) where: Base-Base interactions energy: -612.929 where: short stacking energy: -243.115 Base-Backbone interact. energy: -0.240 local terms energy: -252.470138 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -75.183 Dist. restrs. and SS energy: 12.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -853.881416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.881416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.871696 (E_RNA) where: Base-Base interactions energy: -614.892 where: short stacking energy: -258.814 Base-Backbone interact. energy: 2.162 local terms energy: -246.141723 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -74.100 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -820.332562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.332562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.799653 (E_RNA) where: Base-Base interactions energy: -572.394 where: short stacking energy: -246.700 Base-Backbone interact. energy: 0.386 local terms energy: -257.791505 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -72.976 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -739.328250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.328250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.980290 (E_RNA) where: Base-Base interactions energy: -538.768 where: short stacking energy: -206.320 Base-Backbone interact. energy: -0.927 local terms energy: -209.284994 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -60.356 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -727.994111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.994111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.980478 (E_RNA) where: Base-Base interactions energy: -517.192 where: short stacking energy: -201.318 Base-Backbone interact. energy: -0.886 local terms energy: -219.902588 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 9.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -724.934335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.934335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.987101 (E_RNA) where: Base-Base interactions energy: -512.832 where: short stacking energy: -209.160 Base-Backbone interact. energy: -1.674 local terms energy: -216.481129 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -703.352078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.352078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.313781 (E_RNA) where: Base-Base interactions energy: -515.921 where: short stacking energy: -208.183 Base-Backbone interact. energy: 0.002 local terms energy: -198.395044 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 10.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -656.188285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.188285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.764268 (E_RNA) where: Base-Base interactions energy: -472.443 where: short stacking energy: -189.644 Base-Backbone interact. energy: -0.684 local terms energy: -187.637400 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -652.180915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.180915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.889099 (E_RNA) where: Base-Base interactions energy: -465.399 where: short stacking energy: -179.377 Base-Backbone interact. energy: -0.062 local terms energy: -192.427863 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -869.384248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.384248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.370728 (E_RNA) where: Base-Base interactions energy: -611.291 where: short stacking energy: -248.667 Base-Backbone interact. energy: -1.643 local terms energy: -263.437565 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -859.978300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.978300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.424141 (E_RNA) where: Base-Base interactions energy: -621.338 where: short stacking energy: -250.520 Base-Backbone interact. energy: 1.886 local terms energy: -247.972554 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -74.376 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -824.748686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.748686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.412713 (E_RNA) where: Base-Base interactions energy: -594.705 where: short stacking energy: -245.299 Base-Backbone interact. energy: -0.464 local terms energy: -237.243887 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -820.112164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.112164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.023326 (E_RNA) where: Base-Base interactions energy: -577.314 where: short stacking energy: -245.588 Base-Backbone interact. energy: -0.216 local terms energy: -250.493318 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -73.259 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -744.883823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.883823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.628673 (E_RNA) where: Base-Base interactions energy: -519.072 where: short stacking energy: -209.730 Base-Backbone interact. energy: -1.485 local terms energy: -232.071362 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -734.341748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.341748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.144934 (E_RNA) where: Base-Base interactions energy: -533.230 where: short stacking energy: -213.330 Base-Backbone interact. energy: -1.111 local terms energy: -215.804536 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: 15.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -735.150509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.150509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.571697 (E_RNA) where: Base-Base interactions energy: -542.426 where: short stacking energy: -199.000 Base-Backbone interact. energy: -0.427 local terms energy: -196.718802 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -701.679124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.679124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.019438 (E_RNA) where: Base-Base interactions energy: -490.180 where: short stacking energy: -201.858 Base-Backbone interact. energy: -0.402 local terms energy: -217.437897 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -706.851009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.851009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.387794 (E_RNA) where: Base-Base interactions energy: -504.424 where: short stacking energy: -205.927 Base-Backbone interact. energy: -0.216 local terms energy: -203.747836 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -636.647240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.647240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.513625 (E_RNA) where: Base-Base interactions energy: -455.605 where: short stacking energy: -186.551 Base-Backbone interact. energy: 1.548 local terms energy: -186.456739 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -857.572978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.572978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.512552 (E_RNA) where: Base-Base interactions energy: -613.262 where: short stacking energy: -246.205 Base-Backbone interact. energy: -0.570 local terms energy: -250.680425 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -67.460 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -864.405900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.405900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.373843 (E_RNA) where: Base-Base interactions energy: -613.260 where: short stacking energy: -261.800 Base-Backbone interact. energy: -0.552 local terms energy: -258.561817 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -76.799 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -827.779763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.779763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.123266 (E_RNA) where: Base-Base interactions energy: -594.401 where: short stacking energy: -249.236 Base-Backbone interact. energy: -0.397 local terms energy: -241.325329 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -70.385 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -829.092793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.092793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.915002 (E_RNA) where: Base-Base interactions energy: -599.786 where: short stacking energy: -244.299 Base-Backbone interact. energy: -0.260 local terms energy: -237.868771 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -731.698416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.698416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.051520 (E_RNA) where: Base-Base interactions energy: -517.328 where: short stacking energy: -199.163 Base-Backbone interact. energy: -0.448 local terms energy: -221.274756 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -58.945 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -770.500190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.500190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.097066 (E_RNA) where: Base-Base interactions energy: -557.731 where: short stacking energy: -234.055 Base-Backbone interact. energy: -2.145 local terms energy: -223.220288 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -65.538 Dist. restrs. and SS energy: 12.597 (S_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: 403 Temperature: 1.200000 Total energy: -721.521258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.521258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.154830 (E_RNA) where: Base-Base interactions energy: -527.941 where: short stacking energy: -211.227 Base-Backbone interact. energy: 2.202 local terms energy: -203.416326 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -701.520729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.520729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.631803 (E_RNA) where: Base-Base interactions energy: -498.933 where: short stacking energy: -210.147 Base-Backbone interact. energy: -1.924 local terms energy: -205.774560 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -694.926656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.926656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.871408 (E_RNA) where: Base-Base interactions energy: -508.419 where: short stacking energy: -176.569 Base-Backbone interact. energy: -1.844 local terms energy: -185.607813 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.945 (S_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: 403 Temperature: 1.350000 Total energy: -644.119598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.119598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.405337 (E_RNA) where: Base-Base interactions energy: -472.837 where: short stacking energy: -180.238 Base-Backbone interact. energy: -0.171 local terms energy: -179.396688 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -864.357914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.357914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.359884 (E_RNA) where: Base-Base interactions energy: -616.612 where: short stacking energy: -257.030 Base-Backbone interact. energy: -1.590 local terms energy: -259.157986 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -78.524 Dist. restrs. and SS energy: 13.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -862.600936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.600936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.010391 (E_RNA) where: Base-Base interactions energy: -614.775 where: short stacking energy: -244.460 Base-Backbone interact. energy: -0.389 local terms energy: -254.846514 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -832.694875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.694875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.913875 (E_RNA) where: Base-Base interactions energy: -596.846 where: short stacking energy: -256.425 Base-Backbone interact. energy: -0.900 local terms energy: -243.168205 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -803.874705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.874705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.821302 (E_RNA) where: Base-Base interactions energy: -573.072 where: short stacking energy: -225.312 Base-Backbone interact. energy: -1.258 local terms energy: -237.491322 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -762.233836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.233836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.207287 (E_RNA) where: Base-Base interactions energy: -545.307 where: short stacking energy: -219.419 Base-Backbone interact. energy: -1.012 local terms energy: -223.888858 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -729.728444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.728444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.166299 (E_RNA) where: Base-Base interactions energy: -524.040 where: short stacking energy: -211.689 Base-Backbone interact. energy: -0.458 local terms energy: -218.668918 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 13.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -720.636197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.636197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.910464 (E_RNA) where: Base-Base interactions energy: -521.310 where: short stacking energy: -213.284 Base-Backbone interact. energy: 0.585 local terms energy: -202.185718 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -743.758244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.758244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.511862 (E_RNA) where: Base-Base interactions energy: -541.185 where: short stacking energy: -198.400 Base-Backbone interact. energy: 0.665 local terms energy: -208.991697 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -656.376429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.376429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.431034 (E_RNA) where: Base-Base interactions energy: -470.322 where: short stacking energy: -185.811 Base-Backbone interact. energy: -2.353 local terms energy: -188.756312 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -650.803884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.803884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.549929 (E_RNA) where: Base-Base interactions energy: -482.980 where: short stacking energy: -191.494 Base-Backbone interact. energy: -0.274 local terms energy: -173.296705 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -865.228862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.228862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.620299 (E_RNA) where: Base-Base interactions energy: -613.935 where: short stacking energy: -253.560 Base-Backbone interact. energy: -0.813 local terms energy: -257.872074 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -857.729074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.729074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.227261 (E_RNA) where: Base-Base interactions energy: -617.606 where: short stacking energy: -252.898 Base-Backbone interact. energy: -0.543 local terms energy: -250.078541 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -72.652 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -852.787852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.787852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.232306 (E_RNA) where: Base-Base interactions energy: -607.020 where: short stacking energy: -246.378 Base-Backbone interact. energy: -0.352 local terms energy: -256.859526 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 11.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -820.284551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.284551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.835556 (E_RNA) where: Base-Base interactions energy: -585.131 where: short stacking energy: -244.250 Base-Backbone interact. energy: -0.975 local terms energy: -242.729782 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -787.694205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.694205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.691142 (E_RNA) where: Base-Base interactions energy: -567.685 where: short stacking energy: -226.196 Base-Backbone interact. energy: -1.819 local terms energy: -224.186748 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -719.513244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.513244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.013262 (E_RNA) where: Base-Base interactions energy: -520.506 where: short stacking energy: -193.213 Base-Backbone interact. energy: -0.933 local terms energy: -199.573726 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -744.673955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.673955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.632724 (E_RNA) where: Base-Base interactions energy: -549.176 where: short stacking energy: -217.724 Base-Backbone interact. energy: -1.160 local terms energy: -203.296161 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -754.776137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.776137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.491306 (E_RNA) where: Base-Base interactions energy: -544.818 where: short stacking energy: -193.140 Base-Backbone interact. energy: -1.930 local terms energy: -213.743422 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -651.396160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.396160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.756994 (E_RNA) where: Base-Base interactions energy: -461.925 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.253 local terms energy: -193.579069 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -663.057598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.057598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.122895 (E_RNA) where: Base-Base interactions energy: -468.983 where: short stacking energy: -181.131 Base-Backbone interact. energy: -0.223 local terms energy: -200.916817 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -875.468464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.468464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.974347 (E_RNA) where: Base-Base interactions energy: -618.643 where: short stacking energy: -250.899 Base-Backbone interact. energy: 0.596 local terms energy: -261.926892 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -863.582892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.582892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.106009 (E_RNA) where: Base-Base interactions energy: -615.967 where: short stacking energy: -251.774 Base-Backbone interact. energy: -0.572 local terms energy: -257.567100 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -75.601 Dist. restrs. and SS energy: 10.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -827.432359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.432359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.208936 (E_RNA) where: Base-Base interactions energy: -584.047 where: short stacking energy: -238.981 Base-Backbone interact. energy: -0.781 local terms energy: -250.381147 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -67.877 Dist. restrs. and SS energy: 7.777 (S_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: 406 Temperature: 1.050000 Total energy: -824.858201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.858201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.920596 (E_RNA) where: Base-Base interactions energy: -596.272 where: short stacking energy: -240.492 Base-Backbone interact. energy: -0.523 local terms energy: -238.125911 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -746.975273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.975273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.274247 (E_RNA) where: Base-Base interactions energy: -519.152 where: short stacking energy: -205.671 Base-Backbone interact. energy: 0.055 local terms energy: -229.177660 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -755.835385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.835385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.227914 (E_RNA) where: Base-Base interactions energy: -564.059 where: short stacking energy: -221.005 Base-Backbone interact. energy: -1.064 local terms energy: -201.105103 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -57.335 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -737.774499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.774499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.966568 (E_RNA) where: Base-Base interactions energy: -541.439 where: short stacking energy: -218.463 Base-Backbone interact. energy: -0.820 local terms energy: -204.707687 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -721.809932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.809932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.607879 (E_RNA) where: Base-Base interactions energy: -517.896 where: short stacking energy: -205.607 Base-Backbone interact. energy: 1.715 local terms energy: -211.426809 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -56.865 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -665.575069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.575069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.728772 (E_RNA) where: Base-Base interactions energy: -469.787 where: short stacking energy: -195.426 Base-Backbone interact. energy: 0.024 local terms energy: -205.966239 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -646.926651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.926651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.289238 (E_RNA) where: Base-Base interactions energy: -466.470 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.676 local terms energy: -190.142765 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -880.370463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.370463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.534297 (E_RNA) where: Base-Base interactions energy: -614.373 where: short stacking energy: -260.101 Base-Backbone interact. energy: -0.893 local terms energy: -270.268147 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -76.739 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -823.303391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.303391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.597429 (E_RNA) where: Base-Base interactions energy: -588.790 where: short stacking energy: -246.468 Base-Backbone interact. energy: -1.235 local terms energy: -241.572041 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -843.452277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.452277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.319880 (E_RNA) where: Base-Base interactions energy: -598.272 where: short stacking energy: -252.056 Base-Backbone interact. energy: -1.151 local terms energy: -256.896056 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -73.551 Dist. restrs. and SS energy: 12.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -825.999780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.999780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.928260 (E_RNA) where: Base-Base interactions energy: -598.403 where: short stacking energy: -251.025 Base-Backbone interact. energy: -1.046 local terms energy: -238.479372 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -68.964 Dist. restrs. and SS energy: 11.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -739.743377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.743377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.941792 (E_RNA) where: Base-Base interactions energy: -532.109 where: short stacking energy: -211.838 Base-Backbone interact. energy: -1.775 local terms energy: -209.057648 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -761.617343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.617343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.021009 (E_RNA) where: Base-Base interactions energy: -552.764 where: short stacking energy: -227.802 Base-Backbone interact. energy: -0.684 local terms energy: -219.573355 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. 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: -737.127974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.127974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.814436 (E_RNA) where: Base-Base interactions energy: -531.783 where: short stacking energy: -206.219 Base-Backbone interact. energy: -1.441 local terms energy: -208.590298 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -56.802 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -718.347133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.347133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.590046 (E_RNA) where: Base-Base interactions energy: -519.829 where: short stacking energy: -200.822 Base-Backbone interact. energy: -0.143 local terms energy: -209.618543 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 11.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -679.150144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.150144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.750718 (E_RNA) where: Base-Base interactions energy: -496.057 where: short stacking energy: -189.003 Base-Backbone interact. energy: -1.412 local terms energy: -184.281374 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -668.224935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.224935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.902674 (E_RNA) where: Base-Base interactions energy: -470.571 where: short stacking energy: -183.367 Base-Backbone interact. energy: -2.298 local terms energy: -204.033883 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -871.429035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.429035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.851813 (E_RNA) where: Base-Base interactions energy: -612.677 where: short stacking energy: -254.916 Base-Backbone interact. energy: -0.969 local terms energy: -263.205769 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -828.094152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.094152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.964798 (E_RNA) where: Base-Base interactions energy: -589.532 where: short stacking energy: -243.281 Base-Backbone interact. energy: -1.983 local terms energy: -245.449338 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -846.824420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.824420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.484498 (E_RNA) where: Base-Base interactions energy: -597.011 where: short stacking energy: -248.949 Base-Backbone interact. energy: -0.511 local terms energy: -258.962351 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -826.516387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.516387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.863225 (E_RNA) where: Base-Base interactions energy: -595.909 where: short stacking energy: -242.773 Base-Backbone interact. energy: -1.747 local terms energy: -235.207081 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -69.550 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -774.401738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.401738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.770391 (E_RNA) where: Base-Base interactions energy: -561.793 where: short stacking energy: -215.963 Base-Backbone interact. energy: -1.526 local terms energy: -223.451489 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 12.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -753.683987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.683987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.187338 (E_RNA) where: Base-Base interactions energy: -542.815 where: short stacking energy: -218.523 Base-Backbone interact. energy: 1.245 local terms energy: -220.617329 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -723.626824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.626824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.107357 (E_RNA) where: Base-Base interactions energy: -515.432 where: short stacking energy: -192.660 Base-Backbone interact. energy: 1.592 local terms energy: -217.267562 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -733.464186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.464186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.527986 (E_RNA) where: Base-Base interactions energy: -529.074 where: short stacking energy: -201.667 Base-Backbone interact. energy: -1.008 local terms energy: -208.446948 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -670.083077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.083077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.217598 (E_RNA) where: Base-Base interactions energy: -495.671 where: short stacking energy: -197.642 Base-Backbone interact. energy: 0.768 local terms energy: -178.315395 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -622.039009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.039009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.714455 (E_RNA) where: Base-Base interactions energy: -465.631 where: short stacking energy: -177.745 Base-Backbone interact. energy: 0.897 local terms energy: -165.980360 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -883.187874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.187874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.766123 (E_RNA) where: Base-Base interactions energy: -626.565 where: short stacking energy: -257.233 Base-Backbone interact. energy: -1.317 local terms energy: -261.883830 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -869.484947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.484947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.712238 (E_RNA) where: Base-Base interactions energy: -620.896 where: short stacking energy: -257.079 Base-Backbone interact. energy: -1.533 local terms energy: -257.283329 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -825.555689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.555689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.930222 (E_RNA) where: Base-Base interactions energy: -581.494 where: short stacking energy: -232.998 Base-Backbone interact. energy: -0.081 local terms energy: -254.355136 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -825.241209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.241209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.919611 (E_RNA) where: Base-Base interactions energy: -598.439 where: short stacking energy: -241.950 Base-Backbone interact. energy: 0.076 local terms energy: -234.556074 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -802.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.695269 (E_RNA) where: Base-Base interactions energy: -574.477 where: short stacking energy: -232.447 Base-Backbone interact. energy: -1.460 local terms energy: -233.758027 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -770.866611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.866611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.200120 (E_RNA) where: Base-Base interactions energy: -540.033 where: short stacking energy: -222.935 Base-Backbone interact. energy: -1.459 local terms energy: -234.708330 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -703.764921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.764921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.407471 (E_RNA) where: Base-Base interactions energy: -507.457 where: short stacking energy: -202.792 Base-Backbone interact. energy: -1.327 local terms energy: -204.622967 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -682.135284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.135284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.678380 (E_RNA) where: Base-Base interactions energy: -487.203 where: short stacking energy: -198.821 Base-Backbone interact. energy: -3.221 local terms energy: -195.254956 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -716.521491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.521491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.072968 (E_RNA) where: Base-Base interactions energy: -549.197 where: short stacking energy: -223.602 Base-Backbone interact. energy: -1.226 local terms energy: -169.650559 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -654.817956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.817956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.921174 (E_RNA) where: Base-Base interactions energy: -481.656 where: short stacking energy: -202.357 Base-Backbone interact. energy: -0.041 local terms energy: -182.224316 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 9.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -889.236509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.236509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.057694 (E_RNA) where: Base-Base interactions energy: -626.722 where: short stacking energy: -259.399 Base-Backbone interact. energy: -1.070 local terms energy: -268.265935 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -866.472073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.472073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.896811 (E_RNA) where: Base-Base interactions energy: -621.976 where: short stacking energy: -259.054 Base-Backbone interact. energy: 1.645 local terms energy: -260.565568 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -848.903340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.903340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.983276 (E_RNA) where: Base-Base interactions energy: -613.784 where: short stacking energy: -250.704 Base-Backbone interact. energy: 1.483 local terms energy: -245.682580 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -73.892 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -806.059543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.059543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.385700 (E_RNA) where: Base-Base interactions energy: -581.580 where: short stacking energy: -232.810 Base-Backbone interact. energy: 0.761 local terms energy: -235.567232 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: 10.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -784.676657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.676657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.907148 (E_RNA) where: Base-Base interactions energy: -545.895 where: short stacking energy: -219.820 Base-Backbone interact. energy: -1.167 local terms energy: -248.845924 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: 11.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -764.627383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.627383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.250328 (E_RNA) where: Base-Base interactions energy: -543.956 where: short stacking energy: -213.349 Base-Backbone interact. energy: -3.128 local terms energy: -226.166149 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -727.263407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.263407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.382361 (E_RNA) where: Base-Base interactions energy: -528.678 where: short stacking energy: -211.858 Base-Backbone interact. energy: 0.050 local terms energy: -206.754194 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -690.051160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.051160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.961705 (E_RNA) where: Base-Base interactions energy: -484.101 where: short stacking energy: -186.229 Base-Backbone interact. energy: -0.953 local terms energy: -206.907366 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -693.227328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.227328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.450613 (E_RNA) where: Base-Base interactions energy: -503.064 where: short stacking energy: -198.354 Base-Backbone interact. energy: 3.199 local terms energy: -195.585724 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -677.782210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.782210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.131786 (E_RNA) where: Base-Base interactions energy: -483.064 where: short stacking energy: -179.509 Base-Backbone interact. energy: -1.629 local terms energy: -193.439467 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -884.275828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.275828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.904778 (E_RNA) where: Base-Base interactions energy: -619.745 where: short stacking energy: -258.624 Base-Backbone interact. energy: -1.488 local terms energy: -272.672221 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -852.114755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.114755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.328190 (E_RNA) where: Base-Base interactions energy: -608.785 where: short stacking energy: -249.999 Base-Backbone interact. energy: -0.564 local terms energy: -251.978441 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -70.615 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -853.110300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.110300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.929441 (E_RNA) where: Base-Base interactions energy: -608.844 where: short stacking energy: -248.503 Base-Backbone interact. energy: -1.793 local terms energy: -249.292531 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -71.654 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -793.543606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.543606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.287787 (E_RNA) where: Base-Base interactions energy: -571.986 where: short stacking energy: -223.570 Base-Backbone interact. energy: -1.277 local terms energy: -230.024226 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: 9.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -782.179748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.179748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.936461 (E_RNA) where: Base-Base interactions energy: -565.425 where: short stacking energy: -230.452 Base-Backbone interact. energy: -1.410 local terms energy: -226.101746 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 10.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -728.959944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.959944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.721492 (E_RNA) where: Base-Base interactions energy: -516.102 where: short stacking energy: -205.340 Base-Backbone interact. energy: -0.620 local terms energy: -218.999983 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -725.100373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.100373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.134071 (E_RNA) where: Base-Base interactions energy: -503.963 where: short stacking energy: -194.612 Base-Backbone interact. energy: -1.515 local terms energy: -223.655977 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -702.903970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.903970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.832738 (E_RNA) where: Base-Base interactions energy: -501.306 where: short stacking energy: -195.725 Base-Backbone interact. energy: 0.178 local terms energy: -205.705127 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -53.736 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -680.075932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.075932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.197249 (E_RNA) where: Base-Base interactions energy: -495.427 where: short stacking energy: -194.411 Base-Backbone interact. energy: -1.330 local terms energy: -192.440431 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -690.972577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.972577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.756040 (E_RNA) where: Base-Base interactions energy: -523.756 where: short stacking energy: -189.554 Base-Backbone interact. energy: 1.750 local terms energy: -169.749998 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -863.088913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.088913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.109718 (E_RNA) where: Base-Base interactions energy: -617.062 where: short stacking energy: -263.502 Base-Backbone interact. energy: -0.240 local terms energy: -259.808023 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -76.593 Dist. restrs. and SS energy: 14.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -849.727214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.727214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.773727 (E_RNA) where: Base-Base interactions energy: -615.279 where: short stacking energy: -257.542 Base-Backbone interact. energy: 1.463 local terms energy: -245.957788 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -77.403 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -816.480609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.480609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.734555 (E_RNA) where: Base-Base interactions energy: -598.557 where: short stacking energy: -231.173 Base-Backbone interact. energy: -0.430 local terms energy: -225.747086 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 8.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -815.531477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.531477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.525174 (E_RNA) where: Base-Base interactions energy: -580.703 where: short stacking energy: -231.968 Base-Backbone interact. energy: -1.996 local terms energy: -238.826654 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -66.969 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -788.110646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.110646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.597929 (E_RNA) where: Base-Base interactions energy: -572.654 where: short stacking energy: -227.537 Base-Backbone interact. energy: -2.574 local terms energy: -223.370362 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -724.499178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.499178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.050596 (E_RNA) where: Base-Base interactions energy: -517.371 where: short stacking energy: -204.714 Base-Backbone interact. energy: -0.787 local terms energy: -213.892004 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -734.473672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.473672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.694056 (E_RNA) where: Base-Base interactions energy: -529.974 where: short stacking energy: -215.288 Base-Backbone interact. energy: -0.959 local terms energy: -209.760693 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -57.664 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -724.442988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.442988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.973268 (E_RNA) where: Base-Base interactions energy: -537.962 where: short stacking energy: -212.207 Base-Backbone interact. energy: 4.095 local terms energy: -197.106458 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -688.367470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.367470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.622201 (E_RNA) where: Base-Base interactions energy: -493.732 where: short stacking energy: -182.974 Base-Backbone interact. energy: 0.976 local terms energy: -205.865945 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 10.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -651.911789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.911789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.407529 (E_RNA) where: Base-Base interactions energy: -470.322 where: short stacking energy: -170.743 Base-Backbone interact. energy: -3.354 local terms energy: -189.731767 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 11.496 (S_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: 413 Temperature: 0.900000 Total energy: -887.495270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.495270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.353785 (E_RNA) where: Base-Base interactions energy: -630.826 where: short stacking energy: -276.249 Base-Backbone interact. energy: 5.914 local terms energy: -274.442052 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -76.399 Dist. restrs. and SS energy: 11.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -868.981985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.981985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.835562 (E_RNA) where: Base-Base interactions energy: -624.258 where: short stacking energy: -259.878 Base-Backbone interact. energy: 0.720 local terms energy: -251.297452 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -76.885 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -818.240927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.240927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.307667 (E_RNA) where: Base-Base interactions energy: -586.562 where: short stacking energy: -223.864 Base-Backbone interact. energy: -1.369 local terms energy: -243.376031 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -66.969 Dist. restrs. and SS energy: 13.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -842.522385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.522385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.914273 (E_RNA) where: Base-Base interactions energy: -593.935 where: short stacking energy: -250.603 Base-Backbone interact. energy: 1.759 local terms energy: -256.738414 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -75.490 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -784.671631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.671631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.674637 (E_RNA) where: Base-Base interactions energy: -563.079 where: short stacking energy: -228.041 Base-Backbone interact. energy: -1.332 local terms energy: -230.264213 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -740.614340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.614340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.371029 (E_RNA) where: Base-Base interactions energy: -536.338 where: short stacking energy: -206.938 Base-Backbone interact. energy: -1.356 local terms energy: -203.677724 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -741.843024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.843024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.708103 (E_RNA) where: Base-Base interactions energy: -543.872 where: short stacking energy: -208.753 Base-Backbone interact. energy: 2.863 local terms energy: -205.698741 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -699.717760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.717760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.239987 (E_RNA) where: Base-Base interactions energy: -510.387 where: short stacking energy: -199.959 Base-Backbone interact. energy: 1.691 local terms energy: -197.543991 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -702.516983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.516983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.392059 (E_RNA) where: Base-Base interactions energy: -507.960 where: short stacking energy: -197.206 Base-Backbone interact. energy: -0.707 local terms energy: -196.724947 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -648.405825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.405825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.556566 (E_RNA) where: Base-Base interactions energy: -468.935 where: short stacking energy: -188.773 Base-Backbone interact. energy: -0.626 local terms energy: -186.995541 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -875.516497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.516497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.471598 (E_RNA) where: Base-Base interactions energy: -620.516 where: short stacking energy: -261.712 Base-Backbone interact. energy: -0.201 local terms energy: -264.755136 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -77.687 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -854.247693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.247693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.150210 (E_RNA) where: Base-Base interactions energy: -611.817 where: short stacking energy: -248.474 Base-Backbone interact. energy: -0.126 local terms energy: -254.207728 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -74.756 Dist. restrs. and SS energy: 11.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -827.069582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.069582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.929244 (E_RNA) where: Base-Base interactions energy: -596.103 where: short stacking energy: -248.672 Base-Backbone interact. energy: -0.638 local terms energy: -236.188397 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -70.319 Dist. restrs. and SS energy: 5.860 (S_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: 414 Temperature: 1.050000 Total energy: -805.329960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.329960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.815726 (E_RNA) where: Base-Base interactions energy: -581.322 where: short stacking energy: -230.941 Base-Backbone interact. energy: -2.290 local terms energy: -232.203721 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -781.684940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.684940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.802805 (E_RNA) where: Base-Base interactions energy: -555.470 where: short stacking energy: -217.916 Base-Backbone interact. energy: -0.907 local terms energy: -232.426261 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -734.363832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.363832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.013168 (E_RNA) where: Base-Base interactions energy: -524.849 where: short stacking energy: -206.647 Base-Backbone interact. energy: 0.934 local terms energy: -214.098659 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -713.764088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.764088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.454473 (E_RNA) where: Base-Base interactions energy: -505.703 where: short stacking energy: -186.023 Base-Backbone interact. energy: -0.858 local terms energy: -208.893600 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -56.151 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -733.324150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.324150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.147798 (E_RNA) where: Base-Base interactions energy: -528.435 where: short stacking energy: -207.497 Base-Backbone interact. energy: -1.542 local terms energy: -208.170590 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -59.191 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -654.514450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.514450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.921618 (E_RNA) where: Base-Base interactions energy: -468.703 where: short stacking energy: -186.969 Base-Backbone interact. energy: 0.142 local terms energy: -192.360895 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -674.534795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.534795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.563938 (E_RNA) where: Base-Base interactions energy: -493.158 where: short stacking energy: -204.861 Base-Backbone interact. energy: -0.430 local terms energy: -192.975359 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 12.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -866.353958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.353958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.981456 (E_RNA) where: Base-Base interactions energy: -611.144 where: short stacking energy: -248.922 Base-Backbone interact. energy: -1.049 local terms energy: -263.789103 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -70.130 Dist. restrs. and SS energy: 9.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -836.136405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.136405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.121282 (E_RNA) where: Base-Base interactions energy: -591.072 where: short stacking energy: -253.713 Base-Backbone interact. energy: -0.836 local terms energy: -250.213363 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -70.384 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -845.062577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.062577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.660247 (E_RNA) where: Base-Base interactions energy: -607.009 where: short stacking energy: -246.614 Base-Backbone interact. energy: -1.179 local terms energy: -251.472434 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: 14.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -806.932223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.932223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.948694 (E_RNA) where: Base-Base interactions energy: -577.702 where: short stacking energy: -238.013 Base-Backbone interact. energy: -0.711 local terms energy: -237.535308 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -68.819 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -785.736261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.736261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.319080 (E_RNA) where: Base-Base interactions energy: -560.672 where: short stacking energy: -221.269 Base-Backbone interact. energy: -0.085 local terms energy: -236.562121 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -72.092 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -768.613405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.613405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.915796 (E_RNA) where: Base-Base interactions energy: -550.748 where: short stacking energy: -216.638 Base-Backbone interact. energy: -1.062 local terms energy: -222.106455 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 5.302 (S_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: 415 Temperature: 1.200000 Total energy: -728.972143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.972143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.535118 (E_RNA) where: Base-Base interactions energy: -520.425 where: short stacking energy: -208.797 Base-Backbone interact. energy: -1.310 local terms energy: -209.800149 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -719.238224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.238224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.993846 (E_RNA) where: Base-Base interactions energy: -507.048 where: short stacking energy: -198.956 Base-Backbone interact. energy: -0.455 local terms energy: -221.491010 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -678.572586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.572586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.139199 (E_RNA) where: Base-Base interactions energy: -496.412 where: short stacking energy: -195.464 Base-Backbone interact. energy: -0.286 local terms energy: -189.441814 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -667.370492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.370492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.594967 (E_RNA) where: Base-Base interactions energy: -482.757 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.396 local terms energy: -194.441430 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -862.001038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.001038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.110663 (E_RNA) where: Base-Base interactions energy: -611.247 where: short stacking energy: -255.039 Base-Backbone interact. energy: -0.917 local terms energy: -261.946913 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: 12.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -838.571958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.571958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.745953 (E_RNA) where: Base-Base interactions energy: -590.446 where: short stacking energy: -250.280 Base-Backbone interact. energy: 2.272 local terms energy: -256.571506 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -74.191 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -846.549015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.549015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.085283 (E_RNA) where: Base-Base interactions energy: -616.437 where: short stacking energy: -249.306 Base-Backbone interact. energy: 0.645 local terms energy: -247.293870 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: 16.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -810.040748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.040748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.344442 (E_RNA) where: Base-Base interactions energy: -572.378 where: short stacking energy: -248.698 Base-Backbone interact. energy: -1.402 local terms energy: -245.564829 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: 9.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -780.462013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.462013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.151038 (E_RNA) where: Base-Base interactions energy: -551.551 where: short stacking energy: -230.371 Base-Backbone interact. energy: 0.090 local terms energy: -237.690218 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -747.867687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.867687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.318086 (E_RNA) where: Base-Base interactions energy: -541.628 where: short stacking energy: -214.333 Base-Backbone interact. energy: 2.781 local terms energy: -218.471249 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -55.736 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -741.093924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.093924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.230141 (E_RNA) where: Base-Base interactions energy: -533.272 where: short stacking energy: -214.397 Base-Backbone interact. energy: -0.757 local terms energy: -210.200581 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -741.858799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.858799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.934839 (E_RNA) where: Base-Base interactions energy: -532.549 where: short stacking energy: -207.896 Base-Backbone interact. energy: 0.720 local terms energy: -215.106073 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -697.414143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.414143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.521124 (E_RNA) where: Base-Base interactions energy: -496.731 where: short stacking energy: -214.157 Base-Backbone interact. energy: -0.709 local terms energy: -206.081766 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -56.523 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -670.889527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.889527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.623250 (E_RNA) where: Base-Base interactions energy: -471.501 where: short stacking energy: -183.702 Base-Backbone interact. energy: 4.438 local terms energy: -207.560259 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -870.489418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.489418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.079799 (E_RNA) where: Base-Base interactions energy: -623.515 where: short stacking energy: -261.279 Base-Backbone interact. energy: -0.080 local terms energy: -254.484826 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -845.011075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.011075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.379657 (E_RNA) where: Base-Base interactions energy: -607.139 where: short stacking energy: -263.340 Base-Backbone interact. energy: -0.259 local terms energy: -245.981089 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -847.642364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.642364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.990220 (E_RNA) where: Base-Base interactions energy: -609.091 where: short stacking energy: -255.208 Base-Backbone interact. energy: -0.071 local terms energy: -253.828079 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: 15.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -837.420802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.420802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.802289 (E_RNA) where: Base-Base interactions energy: -597.853 where: short stacking energy: -251.509 Base-Backbone interact. energy: 1.897 local terms energy: -247.846066 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -753.445557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.445557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.651769 (E_RNA) where: Base-Base interactions energy: -527.951 where: short stacking energy: -210.790 Base-Backbone interact. energy: -1.247 local terms energy: -234.453915 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 10.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -757.616842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.616842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.710524 (E_RNA) where: Base-Base interactions energy: -532.093 where: short stacking energy: -215.340 Base-Backbone interact. energy: 2.601 local terms energy: -229.218513 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -748.583082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.583082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.963741 (E_RNA) where: Base-Base interactions energy: -534.104 where: short stacking energy: -212.411 Base-Backbone interact. energy: -1.149 local terms energy: -222.710827 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 9.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -703.775307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.775307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.529069 (E_RNA) where: Base-Base interactions energy: -498.939 where: short stacking energy: -200.627 Base-Backbone interact. energy: -0.374 local terms energy: -214.216009 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 9.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -690.097663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.097663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.764884 (E_RNA) where: Base-Base interactions energy: -514.082 where: short stacking energy: -197.444 Base-Backbone interact. energy: 0.838 local terms energy: -182.520765 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -657.400259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.400259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.529422 (E_RNA) where: Base-Base interactions energy: -481.571 where: short stacking energy: -180.129 Base-Backbone interact. energy: -0.703 local terms energy: -181.256084 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -850.778931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.778931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.176197 (E_RNA) where: Base-Base interactions energy: -592.052 where: short stacking energy: -252.413 Base-Backbone interact. energy: 0.126 local terms energy: -265.249764 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -69.495 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -859.288625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.288625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.272767 (E_RNA) where: Base-Base interactions energy: -624.909 where: short stacking energy: -244.593 Base-Backbone interact. energy: -1.751 local terms energy: -239.613398 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -852.845834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.845834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.303687 (E_RNA) where: Base-Base interactions energy: -602.055 where: short stacking energy: -262.043 Base-Backbone interact. energy: -0.155 local terms energy: -269.093065 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -76.552 Dist. restrs. and SS energy: 18.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -841.323273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.323273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.848951 (E_RNA) where: Base-Base interactions energy: -608.840 where: short stacking energy: -261.685 Base-Backbone interact. energy: -1.286 local terms energy: -239.722987 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -778.248191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.248191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.813266 (E_RNA) where: Base-Base interactions energy: -577.293 where: short stacking energy: -221.503 Base-Backbone interact. energy: -1.555 local terms energy: -201.965790 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -754.588251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.588251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.143603 (E_RNA) where: Base-Base interactions energy: -536.802 where: short stacking energy: -217.057 Base-Backbone interact. energy: -1.228 local terms energy: -225.113013 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -718.502306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.502306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.632692 (E_RNA) where: Base-Base interactions energy: -517.906 where: short stacking energy: -206.553 Base-Backbone interact. energy: 2.073 local terms energy: -209.799450 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -696.088732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.088732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.897378 (E_RNA) where: Base-Base interactions energy: -491.529 where: short stacking energy: -188.715 Base-Backbone interact. energy: -0.635 local terms energy: -209.732790 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -693.789318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.789318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.589079 (E_RNA) where: Base-Base interactions energy: -489.524 where: short stacking energy: -194.205 Base-Backbone interact. energy: 0.319 local terms energy: -207.383770 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 2.800 (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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -675.898470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.898470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.003927 (E_RNA) where: Base-Base interactions energy: -480.025 where: short stacking energy: -169.958 Base-Backbone interact. energy: 0.989 local terms energy: -208.968207 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 12.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -859.296306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.296306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.042326 (E_RNA) where: Base-Base interactions energy: -610.343 where: short stacking energy: -249.692 Base-Backbone interact. energy: -1.808 local terms energy: -254.891946 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -856.148897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.148897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.413078 (E_RNA) where: Base-Base interactions energy: -610.106 where: short stacking energy: -263.687 Base-Backbone interact. energy: -0.524 local terms energy: -258.783123 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -76.345 Dist. restrs. and SS energy: 13.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -831.932214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.932214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.691098 (E_RNA) where: Base-Base interactions energy: -598.797 where: short stacking energy: -244.539 Base-Backbone interact. energy: -0.661 local terms energy: -240.232600 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -810.963679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.963679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.492029 (E_RNA) where: Base-Base interactions energy: -584.617 where: short stacking energy: -235.802 Base-Backbone interact. energy: -0.227 local terms energy: -233.647919 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -67.220 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -781.437857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.437857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.016110 (E_RNA) where: Base-Base interactions energy: -569.814 where: short stacking energy: -229.419 Base-Backbone interact. energy: -0.755 local terms energy: -212.446862 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -718.894811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.894811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.027009 (E_RNA) where: Base-Base interactions energy: -519.373 where: short stacking energy: -203.980 Base-Backbone interact. energy: 0.105 local terms energy: -208.758811 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -752.403567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.403567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.928353 (E_RNA) where: Base-Base interactions energy: -543.569 where: short stacking energy: -214.601 Base-Backbone interact. energy: -0.948 local terms energy: -217.410776 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -702.462079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.462079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.399896 (E_RNA) where: Base-Base interactions energy: -499.146 where: short stacking energy: -186.401 Base-Backbone interact. energy: -0.443 local terms energy: -203.811441 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -682.430427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.430427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.056566 (E_RNA) where: Base-Base interactions energy: -491.623 where: short stacking energy: -198.531 Base-Backbone interact. energy: -0.401 local terms energy: -194.032870 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -687.081760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.081760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.685054 (E_RNA) where: Base-Base interactions energy: -505.448 where: short stacking energy: -183.435 Base-Backbone interact. energy: -0.399 local terms energy: -189.837860 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -56.234 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -864.502157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.502157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.018163 (E_RNA) where: Base-Base interactions energy: -604.871 where: short stacking energy: -250.206 Base-Backbone interact. energy: -2.667 local terms energy: -265.480840 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -71.609 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -850.428431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.428431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.834654 (E_RNA) where: Base-Base interactions energy: -602.114 where: short stacking energy: -266.168 Base-Backbone interact. energy: -0.867 local terms energy: -262.853740 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -75.069 Dist. restrs. and SS energy: 15.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -828.934680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.934680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.646610 (E_RNA) where: Base-Base interactions energy: -584.132 where: short stacking energy: -238.400 Base-Backbone interact. energy: -0.668 local terms energy: -255.847179 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -68.766 Dist. restrs. and SS energy: 11.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -822.171105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.171105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.951464 (E_RNA) where: Base-Base interactions energy: -581.198 where: short stacking energy: -247.754 Base-Backbone interact. energy: -0.166 local terms energy: -250.587982 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -75.714 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -755.613071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.613071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.649928 (E_RNA) where: Base-Base interactions energy: -556.078 where: short stacking energy: -214.604 Base-Backbone interact. energy: -0.935 local terms energy: -206.636819 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -56.749 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -749.970984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.970984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.481083 (E_RNA) where: Base-Base interactions energy: -518.543 where: short stacking energy: -204.332 Base-Backbone interact. energy: -0.349 local terms energy: -231.588940 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -696.817377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.817377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.798569 (E_RNA) where: Base-Base interactions energy: -506.290 where: short stacking energy: -199.944 Base-Backbone interact. energy: -0.013 local terms energy: -205.496039 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 14.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -716.359050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.359050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.052031 (E_RNA) where: Base-Base interactions energy: -517.241 where: short stacking energy: -188.218 Base-Backbone interact. energy: -0.712 local terms energy: -202.099074 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -684.618129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.618129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.178482 (E_RNA) where: Base-Base interactions energy: -516.484 where: short stacking energy: -208.238 Base-Backbone interact. energy: 3.715 local terms energy: -173.409002 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -664.216722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.216722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.398713 (E_RNA) where: Base-Base interactions energy: -479.746 where: short stacking energy: -178.462 Base-Backbone interact. energy: -2.164 local terms energy: -184.488591 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -853.777575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.777575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.598485 (E_RNA) where: Base-Base interactions energy: -601.655 where: short stacking energy: -252.573 Base-Backbone interact. energy: -1.590 local terms energy: -263.353961 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -67.870 Dist. restrs. and SS energy: 12.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -857.861947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.861947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.300560 (E_RNA) where: Base-Base interactions energy: -609.767 where: short stacking energy: -258.386 Base-Backbone interact. energy: -0.922 local terms energy: -262.611500 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -79.214 Dist. restrs. and SS energy: 15.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -844.083252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.083252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.011589 (E_RNA) where: Base-Base interactions energy: -595.009 where: short stacking energy: -249.764 Base-Backbone interact. energy: -1.198 local terms energy: -262.804778 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: 14.928 (S_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: 421 Temperature: 1.050000 Total energy: -828.716077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.716077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.236600 (E_RNA) where: Base-Base interactions energy: -599.126 where: short stacking energy: -248.192 Base-Backbone interact. energy: 0.300 local terms energy: -235.410386 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -72.047 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -738.178509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.178509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.249303 (E_RNA) where: Base-Base interactions energy: -526.623 where: short stacking energy: -214.830 Base-Backbone interact. energy: -0.703 local terms energy: -218.923466 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -788.033945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.033945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.010384 (E_RNA) where: Base-Base interactions energy: -569.119 where: short stacking energy: -206.527 Base-Backbone interact. energy: -3.306 local terms energy: -216.585787 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -706.855707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.855707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.252218 (E_RNA) where: Base-Base interactions energy: -513.020 where: short stacking energy: -198.128 Base-Backbone interact. energy: -0.832 local terms energy: -207.400257 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 14.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -707.503180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.503180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.209647 (E_RNA) where: Base-Base interactions energy: -519.347 where: short stacking energy: -204.925 Base-Backbone interact. energy: -1.623 local terms energy: -191.239274 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -700.680674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.680674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.303539 (E_RNA) where: Base-Base interactions energy: -487.345 where: short stacking energy: -195.320 Base-Backbone interact. energy: -0.617 local terms energy: -216.342235 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -647.591457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.591457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.213305 (E_RNA) where: Base-Base interactions energy: -454.947 where: short stacking energy: -179.143 Base-Backbone interact. energy: 1.611 local terms energy: -200.877193 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -862.822430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.822430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.089823 (E_RNA) where: Base-Base interactions energy: -603.461 where: short stacking energy: -263.407 Base-Backbone interact. energy: -0.857 local terms energy: -269.771750 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -75.100 Dist. restrs. and SS energy: 11.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -848.483319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.483319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.911555 (E_RNA) where: Base-Base interactions energy: -615.243 where: short stacking energy: -268.364 Base-Backbone interact. energy: -0.671 local terms energy: -245.997410 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -79.013 Dist. restrs. and SS energy: 13.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -832.741288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.741288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.032282 (E_RNA) where: Base-Base interactions energy: -594.829 where: short stacking energy: -236.344 Base-Backbone interact. energy: -0.245 local terms energy: -247.957891 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -74.675 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -822.977202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.977202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.252899 (E_RNA) where: Base-Base interactions energy: -588.507 where: short stacking energy: -244.029 Base-Backbone interact. energy: -2.234 local terms energy: -239.512708 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -67.109 Dist. restrs. and SS energy: 7.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -757.895675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.895675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.317924 (E_RNA) where: Base-Base interactions energy: -536.874 where: short stacking energy: -227.983 Base-Backbone interact. energy: -0.503 local terms energy: -220.940258 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -54.957 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -734.368860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.368860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.889434 (E_RNA) where: Base-Base interactions energy: -505.878 where: short stacking energy: -208.576 Base-Backbone interact. energy: -1.904 local terms energy: -231.107006 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -724.882347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.882347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.145772 (E_RNA) where: Base-Base interactions energy: -509.226 where: short stacking energy: -197.863 Base-Backbone interact. energy: -0.320 local terms energy: -216.599820 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -690.684586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.684586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.450807 (E_RNA) where: Base-Base interactions energy: -492.289 where: short stacking energy: -199.710 Base-Backbone interact. energy: -0.762 local terms energy: -212.399931 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -710.945834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.945834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.317702 (E_RNA) where: Base-Base interactions energy: -520.229 where: short stacking energy: -219.756 Base-Backbone interact. energy: 0.311 local terms energy: -198.399712 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -660.162728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.162728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.852953 (E_RNA) where: Base-Base interactions energy: -483.821 where: short stacking energy: -189.435 Base-Backbone interact. energy: -1.434 local terms energy: -178.598563 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -870.850461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.850461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.245764 (E_RNA) where: Base-Base interactions energy: -611.964 where: short stacking energy: -255.166 Base-Backbone interact. energy: -2.161 local terms energy: -265.120169 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -75.765 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -863.842938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.842938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.778335 (E_RNA) where: Base-Base interactions energy: -612.253 where: short stacking energy: -249.773 Base-Backbone interact. energy: -0.657 local terms energy: -265.867500 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -74.525 Dist. restrs. and SS energy: 14.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -835.824697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.824697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.272981 (E_RNA) where: Base-Base interactions energy: -596.371 where: short stacking energy: -247.248 Base-Backbone interact. energy: -0.155 local terms energy: -251.747454 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -69.350 Dist. restrs. and SS energy: 12.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -830.389564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.389564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.791496 (E_RNA) where: Base-Base interactions energy: -590.523 where: short stacking energy: -231.905 Base-Backbone interact. energy: -1.170 local terms energy: -244.097693 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -66.781 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -785.311238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.311238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.274249 (E_RNA) where: Base-Base interactions energy: -563.293 where: short stacking energy: -238.528 Base-Backbone interact. energy: 0.916 local terms energy: -224.897024 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -64.948 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -746.984483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.984483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.940655 (E_RNA) where: Base-Base interactions energy: -514.353 where: short stacking energy: -205.719 Base-Backbone interact. energy: 0.431 local terms energy: -234.018845 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -722.291035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.291035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.162842 (E_RNA) where: Base-Base interactions energy: -513.488 where: short stacking energy: -212.704 Base-Backbone interact. energy: -1.338 local terms energy: -212.336194 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -711.205366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.205366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.961891 (E_RNA) where: Base-Base interactions energy: -507.610 where: short stacking energy: -197.265 Base-Backbone interact. energy: -2.914 local terms energy: -204.438722 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -56.440 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -687.362738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.362738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.338109 (E_RNA) where: Base-Base interactions energy: -492.076 where: short stacking energy: -203.898 Base-Backbone interact. energy: -1.362 local terms energy: -212.899562 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 18.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -681.098266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.098266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.167093 (E_RNA) where: Base-Base interactions energy: -482.341 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.193 local terms energy: -202.632775 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -875.284667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.284667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.295723 (E_RNA) where: Base-Base interactions energy: -625.730 where: short stacking energy: -264.831 Base-Backbone interact. energy: -1.917 local terms energy: -258.649396 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -846.167173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.167173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.220217 (E_RNA) where: Base-Base interactions energy: -608.483 where: short stacking energy: -264.221 Base-Backbone interact. energy: 0.561 local terms energy: -245.298210 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -828.765389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.765389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.857954 (E_RNA) where: Base-Base interactions energy: -584.554 where: short stacking energy: -222.570 Base-Backbone interact. energy: -0.973 local terms energy: -251.331533 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -815.436157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.436157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.880092 (E_RNA) where: Base-Base interactions energy: -588.746 where: short stacking energy: -256.197 Base-Backbone interact. energy: 1.102 local terms energy: -240.236390 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -76.229 Dist. restrs. and SS energy: 12.444 (S_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: 424 Temperature: 1.100000 Total energy: -773.760761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.760761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.166954 (E_RNA) where: Base-Base interactions energy: -539.529 where: short stacking energy: -211.960 Base-Backbone interact. energy: 1.366 local terms energy: -237.004303 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -724.710759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.710759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.358686 (E_RNA) where: Base-Base interactions energy: -511.037 where: short stacking energy: -200.585 Base-Backbone interact. energy: -0.924 local terms energy: -218.397207 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -728.654641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.654641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.079436 (E_RNA) where: Base-Base interactions energy: -523.204 where: short stacking energy: -195.298 Base-Backbone interact. energy: -1.876 local terms energy: -206.000170 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -689.577840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.577840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.588476 (E_RNA) where: Base-Base interactions energy: -493.838 where: short stacking energy: -188.136 Base-Backbone interact. energy: -0.552 local terms energy: -200.198409 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -709.613486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.613486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.481591 (E_RNA) where: Base-Base interactions energy: -522.098 where: short stacking energy: -199.542 Base-Backbone interact. energy: 0.985 local terms energy: -194.368095 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -55.205 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -637.218587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.218587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.105312 (E_RNA) where: Base-Base interactions energy: -462.547 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.990 local terms energy: -181.568357 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -871.901029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.901029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.285286 (E_RNA) where: Base-Base interactions energy: -617.909 where: short stacking energy: -258.853 Base-Backbone interact. energy: -1.638 local terms energy: -262.738304 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -78.212 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -832.261819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.261819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.503451 (E_RNA) where: Base-Base interactions energy: -591.849 where: short stacking energy: -228.431 Base-Backbone interact. energy: -0.745 local terms energy: -247.908616 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -829.905014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.905014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.773798 (E_RNA) where: Base-Base interactions energy: -587.842 where: short stacking energy: -246.532 Base-Backbone interact. energy: -1.570 local terms energy: -246.361747 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -71.999 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -837.225394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.225394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.045195 (E_RNA) where: Base-Base interactions energy: -584.809 where: short stacking energy: -243.311 Base-Backbone interact. energy: 1.055 local terms energy: -259.291309 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -72.321 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -780.392546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.392546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.575093 (E_RNA) where: Base-Base interactions energy: -549.808 where: short stacking energy: -218.007 Base-Backbone interact. energy: -0.857 local terms energy: -231.910230 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -744.641144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.641144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.242990 (E_RNA) where: Base-Base interactions energy: -522.350 where: short stacking energy: -209.874 Base-Backbone interact. energy: 0.806 local terms energy: -226.699130 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -734.333041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.333041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.274193 (E_RNA) where: Base-Base interactions energy: -516.381 where: short stacking energy: -199.606 Base-Backbone interact. energy: -0.800 local terms energy: -218.093124 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -702.502969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.502969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.963728 (E_RNA) where: Base-Base interactions energy: -483.843 where: short stacking energy: -193.886 Base-Backbone interact. energy: -0.605 local terms energy: -226.515218 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -700.145924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.145924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.602034 (E_RNA) where: Base-Base interactions energy: -510.063 where: short stacking energy: -202.149 Base-Backbone interact. energy: -0.109 local terms energy: -195.429767 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -636.294894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.294894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.527059 (E_RNA) where: Base-Base interactions energy: -470.176 where: short stacking energy: -175.334 Base-Backbone interact. energy: -0.439 local terms energy: -173.911936 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -863.820813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.820813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.877040 (E_RNA) where: Base-Base interactions energy: -614.849 where: short stacking energy: -257.354 Base-Backbone interact. energy: 0.003 local terms energy: -262.031671 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -77.410 Dist. restrs. and SS energy: 13.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -836.973070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.973070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.149603 (E_RNA) where: Base-Base interactions energy: -611.514 where: short stacking energy: -240.190 Base-Backbone interact. energy: -0.336 local terms energy: -239.299673 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: 14.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -845.383568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.383568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.337224 (E_RNA) where: Base-Base interactions energy: -598.724 where: short stacking energy: -251.018 Base-Backbone interact. energy: -0.119 local terms energy: -259.493613 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 12.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -791.397005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.397005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.043660 (E_RNA) where: Base-Base interactions energy: -551.686 where: short stacking energy: -232.544 Base-Backbone interact. energy: -0.671 local terms energy: -249.685902 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -71.159 Dist. restrs. and SS energy: 10.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -769.622849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.622849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.059089 (E_RNA) where: Base-Base interactions energy: -547.219 where: short stacking energy: -218.987 Base-Backbone interact. energy: 0.098 local terms energy: -223.938351 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -64.648 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -736.582042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.582042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.477548 (E_RNA) where: Base-Base interactions energy: -531.029 where: short stacking energy: -207.065 Base-Backbone interact. energy: -1.473 local terms energy: -207.975581 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -722.208415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.208415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.790723 (E_RNA) where: Base-Base interactions energy: -502.666 where: short stacking energy: -193.047 Base-Backbone interact. energy: -1.326 local terms energy: -219.799079 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -710.559019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.559019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.172380 (E_RNA) where: Base-Base interactions energy: -492.354 where: short stacking energy: -187.618 Base-Backbone interact. energy: -0.514 local terms energy: -220.304120 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -691.179910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.179910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.792682 (E_RNA) where: Base-Base interactions energy: -497.771 where: short stacking energy: -195.138 Base-Backbone interact. energy: 2.404 local terms energy: -203.425503 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -646.953136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.953136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.962486 (E_RNA) where: Base-Base interactions energy: -471.855 where: short stacking energy: -185.907 Base-Backbone interact. energy: 2.700 local terms energy: -186.807605 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -871.896094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.896094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.080552 (E_RNA) where: Base-Base interactions energy: -617.752 where: short stacking energy: -253.113 Base-Backbone interact. energy: -0.404 local terms energy: -263.924297 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: 10.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -860.896105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.896105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.805967 (E_RNA) where: Base-Base interactions energy: -612.874 where: short stacking energy: -238.827 Base-Backbone interact. energy: -0.399 local terms energy: -252.533248 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -73.206 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -833.450127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.450127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.484010 (E_RNA) where: Base-Base interactions energy: -591.833 where: short stacking energy: -228.290 Base-Backbone interact. energy: 0.826 local terms energy: -249.476838 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -62.060 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -789.722582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.722582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.669133 (E_RNA) where: Base-Base interactions energy: -559.749 where: short stacking energy: -212.521 Base-Backbone interact. energy: -1.022 local terms energy: -229.897985 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -782.142229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.142229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.442606 (E_RNA) where: Base-Base interactions energy: -549.931 where: short stacking energy: -215.483 Base-Backbone interact. energy: -1.214 local terms energy: -237.297731 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -743.126510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.126510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.472951 (E_RNA) where: Base-Base interactions energy: -536.466 where: short stacking energy: -203.043 Base-Backbone interact. energy: -0.683 local terms energy: -209.323849 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -725.483499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.483499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.883412 (E_RNA) where: Base-Base interactions energy: -510.126 where: short stacking energy: -191.384 Base-Backbone interact. energy: -1.259 local terms energy: -220.498187 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -725.260937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.260937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.416766 (E_RNA) where: Base-Base interactions energy: -525.869 where: short stacking energy: -203.237 Base-Backbone interact. energy: -0.092 local terms energy: -205.455502 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -698.852489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.852489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.866654 (E_RNA) where: Base-Base interactions energy: -519.376 where: short stacking energy: -209.426 Base-Backbone interact. energy: -0.736 local terms energy: -185.754923 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -651.289820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.289820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.223092 (E_RNA) where: Base-Base interactions energy: -466.370 where: short stacking energy: -176.696 Base-Backbone interact. energy: -1.228 local terms energy: -188.624516 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -876.469807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.469807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.281206 (E_RNA) where: Base-Base interactions energy: -625.594 where: short stacking energy: -271.290 Base-Backbone interact. energy: 0.551 local terms energy: -263.238322 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -77.970 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -862.091925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.091925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.290209 (E_RNA) where: Base-Base interactions energy: -612.721 where: short stacking energy: -246.330 Base-Backbone interact. energy: -1.668 local terms energy: -253.900686 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -852.150347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.150347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.416943 (E_RNA) where: Base-Base interactions energy: -597.591 where: short stacking energy: -232.080 Base-Backbone interact. energy: -2.093 local terms energy: -260.733303 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -798.608546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.608546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.123361 (E_RNA) where: Base-Base interactions energy: -574.028 where: short stacking energy: -213.533 Base-Backbone interact. energy: -0.429 local terms energy: -224.665885 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -766.581741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.581741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.858116 (E_RNA) where: Base-Base interactions energy: -544.754 where: short stacking energy: -220.569 Base-Backbone interact. energy: -1.077 local terms energy: -228.026621 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: 7.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -742.404435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.404435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.590856 (E_RNA) where: Base-Base interactions energy: -536.404 where: short stacking energy: -195.320 Base-Backbone interact. energy: -0.613 local terms energy: -212.574027 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -730.518768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.518768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.679115 (E_RNA) where: Base-Base interactions energy: -520.645 where: short stacking energy: -224.165 Base-Backbone interact. energy: -1.891 local terms energy: -213.143515 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -62.239 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -736.357018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.357018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.792961 (E_RNA) where: Base-Base interactions energy: -531.966 where: short stacking energy: -206.589 Base-Backbone interact. energy: -0.673 local terms energy: -205.153329 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -661.616582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.616582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.381772 (E_RNA) where: Base-Base interactions energy: -488.160 where: short stacking energy: -182.895 Base-Backbone interact. energy: 1.795 local terms energy: -181.016785 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -669.095206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.095206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.385896 (E_RNA) where: Base-Base interactions energy: -474.538 where: short stacking energy: -172.457 Base-Backbone interact. energy: 0.108 local terms energy: -195.955088 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -870.622220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.622220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.214475 (E_RNA) where: Base-Base interactions energy: -624.908 where: short stacking energy: -253.393 Base-Backbone interact. energy: 0.465 local terms energy: -256.771715 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -74.676 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -867.709402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.709402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.670984 (E_RNA) where: Base-Base interactions energy: -619.901 where: short stacking energy: -248.414 Base-Backbone interact. energy: -0.150 local terms energy: -256.620121 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -72.540 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -857.396181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.396181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.796250 (E_RNA) where: Base-Base interactions energy: -613.833 where: short stacking energy: -256.004 Base-Backbone interact. energy: -1.128 local terms energy: -249.835109 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -782.976206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.976206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.050342 (E_RNA) where: Base-Base interactions energy: -555.559 where: short stacking energy: -206.442 Base-Backbone interact. energy: 0.318 local terms energy: -228.808852 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -776.126855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.126855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.302160 (E_RNA) where: Base-Base interactions energy: -541.969 where: short stacking energy: -216.085 Base-Backbone interact. energy: -1.100 local terms energy: -241.233084 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -62.765 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -726.492810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.492810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.955506 (E_RNA) where: Base-Base interactions energy: -531.120 where: short stacking energy: -206.880 Base-Backbone interact. energy: -1.010 local terms energy: -203.826396 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -743.985504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.985504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.633332 (E_RNA) where: Base-Base interactions energy: -543.848 where: short stacking energy: -198.638 Base-Backbone interact. energy: -1.090 local terms energy: -204.694738 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -707.882819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.882819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.181586 (E_RNA) where: Base-Base interactions energy: -514.940 where: short stacking energy: -197.547 Base-Backbone interact. energy: 1.324 local terms energy: -197.565769 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -673.746741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.746741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.005018 (E_RNA) where: Base-Base interactions energy: -493.798 where: short stacking energy: -187.166 Base-Backbone interact. energy: -1.456 local terms energy: -185.751064 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -649.659113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.659113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.282268 (E_RNA) where: Base-Base interactions energy: -478.755 where: short stacking energy: -179.231 Base-Backbone interact. energy: 0.570 local terms energy: -183.097633 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 11.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -864.146999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.146999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.056515 (E_RNA) where: Base-Base interactions energy: -614.232 where: short stacking energy: -245.216 Base-Backbone interact. energy: -0.609 local terms energy: -257.216277 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -75.330 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -853.618407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.618407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.291243 (E_RNA) where: Base-Base interactions energy: -606.122 where: short stacking energy: -264.461 Base-Backbone interact. energy: -0.111 local terms energy: -260.057388 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -76.524 Dist. restrs. and SS energy: 12.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -805.534328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.534328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.223272 (E_RNA) where: Base-Base interactions energy: -569.520 where: short stacking energy: -226.814 Base-Backbone interact. energy: -0.677 local terms energy: -236.026351 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -62.200 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -826.968165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.968165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.932743 (E_RNA) where: Base-Base interactions energy: -593.718 where: short stacking energy: -252.789 Base-Backbone interact. energy: 0.198 local terms energy: -241.412472 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -73.357 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -796.757783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.757783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.000001 (E_RNA) where: Base-Base interactions energy: -571.219 where: short stacking energy: -235.258 Base-Backbone interact. energy: -0.979 local terms energy: -230.802482 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -740.397192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.397192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.585032 (E_RNA) where: Base-Base interactions energy: -520.616 where: short stacking energy: -213.033 Base-Backbone interact. energy: -2.033 local terms energy: -224.936732 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -723.098685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.098685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.599221 (E_RNA) where: Base-Base interactions energy: -535.908 where: short stacking energy: -221.224 Base-Backbone interact. energy: -0.386 local terms energy: -194.305211 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -731.537730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.537730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.313576 (E_RNA) where: Base-Base interactions energy: -537.227 where: short stacking energy: -193.127 Base-Backbone interact. energy: 3.064 local terms energy: -206.150244 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -684.338330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.338330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.424379 (E_RNA) where: Base-Base interactions energy: -483.661 where: short stacking energy: -201.992 Base-Backbone interact. energy: -1.847 local terms energy: -204.916633 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -628.943499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.943499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.508830 (E_RNA) where: Base-Base interactions energy: -459.274 where: short stacking energy: -181.378 Base-Backbone interact. energy: -2.518 local terms energy: -169.716608 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -870.512318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.512318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.608306 (E_RNA) where: Base-Base interactions energy: -620.548 where: short stacking energy: -258.991 Base-Backbone interact. energy: -0.911 local terms energy: -260.149441 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -69.848 Dist. restrs. and SS energy: 11.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -858.069602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.069602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.956882 (E_RNA) where: Base-Base interactions energy: -615.092 where: short stacking energy: -245.828 Base-Backbone interact. energy: 3.661 local terms energy: -256.526307 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -814.087124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.087124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.495232 (E_RNA) where: Base-Base interactions energy: -576.493 where: short stacking energy: -237.270 Base-Backbone interact. energy: -1.484 local terms energy: -236.517590 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -66.208 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -817.754136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.257703 (E_RNA) where: Base-Base interactions energy: -588.448 where: short stacking energy: -241.064 Base-Backbone interact. energy: -1.035 local terms energy: -233.773958 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -786.541324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.541324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.994161 (E_RNA) where: Base-Base interactions energy: -571.107 where: short stacking energy: -227.053 Base-Backbone interact. energy: 6.384 local terms energy: -228.270510 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -746.781761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.781761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.748594 (E_RNA) where: Base-Base interactions energy: -539.883 where: short stacking energy: -209.413 Base-Backbone interact. energy: -0.865 local terms energy: -214.001438 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -719.095466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.095466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.121169 (E_RNA) where: Base-Base interactions energy: -530.160 where: short stacking energy: -214.199 Base-Backbone interact. energy: -0.199 local terms energy: -195.761972 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -739.910932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.910932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.841023 (E_RNA) where: Base-Base interactions energy: -544.535 where: short stacking energy: -204.409 Base-Backbone interact. energy: -1.169 local terms energy: -203.136893 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -683.620614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.620614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.190712 (E_RNA) where: Base-Base interactions energy: -514.711 where: short stacking energy: -195.561 Base-Backbone interact. energy: 0.790 local terms energy: -170.270569 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -660.977243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.977243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.906616 (E_RNA) where: Base-Base interactions energy: -483.221 where: short stacking energy: -186.795 Base-Backbone interact. energy: -0.616 local terms energy: -184.069407 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -869.984690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.984690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.011149 (E_RNA) where: Base-Base interactions energy: -618.888 where: short stacking energy: -258.982 Base-Backbone interact. energy: -0.648 local terms energy: -260.474548 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -76.490 Dist. restrs. and SS energy: 10.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -863.674250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.674250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.339818 (E_RNA) where: Base-Base interactions energy: -611.520 where: short stacking energy: -252.622 Base-Backbone interact. energy: -0.410 local terms energy: -262.409938 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: 10.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -836.827347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.827347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.882042 (E_RNA) where: Base-Base interactions energy: -597.579 where: short stacking energy: -245.416 Base-Backbone interact. energy: -0.179 local terms energy: -246.123717 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -71.267 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -786.563765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.563765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.396507 (E_RNA) where: Base-Base interactions energy: -564.135 where: short stacking energy: -232.882 Base-Backbone interact. energy: -0.555 local terms energy: -224.706519 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -787.349468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.349468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.600197 (E_RNA) where: Base-Base interactions energy: -564.984 where: short stacking energy: -228.544 Base-Backbone interact. energy: -0.455 local terms energy: -232.161357 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -750.473608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.473608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.438857 (E_RNA) where: Base-Base interactions energy: -531.623 where: short stacking energy: -220.100 Base-Backbone interact. energy: -0.363 local terms energy: -228.452428 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -735.587806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.587806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.579367 (E_RNA) where: Base-Base interactions energy: -516.687 where: short stacking energy: -196.896 Base-Backbone interact. energy: -2.398 local terms energy: -222.494465 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -705.230692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.230692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.092168 (E_RNA) where: Base-Base interactions energy: -505.216 where: short stacking energy: -189.218 Base-Backbone interact. energy: -1.032 local terms energy: -204.844547 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -681.943868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.943868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.390475 (E_RNA) where: Base-Base interactions energy: -495.593 where: short stacking energy: -177.355 Base-Backbone interact. energy: -0.726 local terms energy: -187.070728 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -639.979643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.979643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.689711 (E_RNA) where: Base-Base interactions energy: -458.781 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.879 local terms energy: -185.029472 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -872.406251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.406251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.143426 (E_RNA) where: Base-Base interactions energy: -611.057 where: short stacking energy: -254.899 Base-Backbone interact. energy: -0.916 local terms energy: -271.170490 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -76.067 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -869.603032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.603032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.665710 (E_RNA) where: Base-Base interactions energy: -614.891 where: short stacking energy: -261.720 Base-Backbone interact. energy: 0.150 local terms energy: -259.924108 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -79.411 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -847.725650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.725650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.589529 (E_RNA) where: Base-Base interactions energy: -603.608 where: short stacking energy: -248.857 Base-Backbone interact. energy: -1.388 local terms energy: -250.593050 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -807.967641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.967641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.815165 (E_RNA) where: Base-Base interactions energy: -583.051 where: short stacking energy: -231.224 Base-Backbone interact. energy: -0.348 local terms energy: -233.415868 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -58.631 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -761.629654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.629654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.385650 (E_RNA) where: Base-Base interactions energy: -534.707 where: short stacking energy: -201.304 Base-Backbone interact. energy: -0.286 local terms energy: -227.392353 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -733.100703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.100703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.468083 (E_RNA) where: Base-Base interactions energy: -520.529 where: short stacking energy: -202.476 Base-Backbone interact. energy: -1.989 local terms energy: -220.949293 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 10.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -723.342663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.342663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.774949 (E_RNA) where: Base-Base interactions energy: -519.985 where: short stacking energy: -204.319 Base-Backbone interact. energy: -0.951 local terms energy: -206.839669 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -699.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.263730 (E_RNA) where: Base-Base interactions energy: -488.996 where: short stacking energy: -189.512 Base-Backbone interact. energy: 2.571 local terms energy: -215.838771 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -704.762291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.762291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.552804 (E_RNA) where: Base-Base interactions energy: -504.129 where: short stacking energy: -200.743 Base-Backbone interact. energy: -1.059 local terms energy: -204.365056 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -638.728189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.728189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.571680 (E_RNA) where: Base-Base interactions energy: -479.922 where: short stacking energy: -188.814 Base-Backbone interact. energy: 0.789 local terms energy: -169.438479 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -865.445774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.445774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.215447 (E_RNA) where: Base-Base interactions energy: -624.097 where: short stacking energy: -251.000 Base-Backbone interact. energy: 3.513 local terms energy: -249.631169 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -75.104 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -856.590683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.590683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.848605 (E_RNA) where: Base-Base interactions energy: -621.148 where: short stacking energy: -267.158 Base-Backbone interact. energy: 0.444 local terms energy: -248.144901 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -78.301 Dist. restrs. and SS energy: 12.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -844.352689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.352689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.760665 (E_RNA) where: Base-Base interactions energy: -606.947 where: short stacking energy: -248.755 Base-Backbone interact. energy: -2.099 local terms energy: -241.714465 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -69.318 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -787.407918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.407918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.771133 (E_RNA) where: Base-Base interactions energy: -568.055 where: short stacking energy: -230.042 Base-Backbone interact. energy: -0.176 local terms energy: -223.540492 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -788.923249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.923249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.557863 (E_RNA) where: Base-Base interactions energy: -562.746 where: short stacking energy: -218.693 Base-Backbone interact. energy: -0.734 local terms energy: -226.077539 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -755.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.502001 (E_RNA) where: Base-Base interactions energy: -540.704 where: short stacking energy: -219.855 Base-Backbone interact. energy: 1.953 local terms energy: -226.750501 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -60.278 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -743.839088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.839088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.338470 (E_RNA) where: Base-Base interactions energy: -532.949 where: short stacking energy: -208.804 Base-Backbone interact. energy: -1.326 local terms energy: -215.063360 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -715.021730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.021730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.074203 (E_RNA) where: Base-Base interactions energy: -507.502 where: short stacking energy: -190.653 Base-Backbone interact. energy: 0.484 local terms energy: -209.055985 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -640.535020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.535020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.426689 (E_RNA) where: Base-Base interactions energy: -447.534 where: short stacking energy: -177.307 Base-Backbone interact. energy: 0.075 local terms energy: -201.967162 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -665.864349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.864349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.003222 (E_RNA) where: Base-Base interactions energy: -482.810 where: short stacking energy: -203.977 Base-Backbone interact. energy: 0.058 local terms energy: -186.251252 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -868.480227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.480227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.867668 (E_RNA) where: Base-Base interactions energy: -623.571 where: short stacking energy: -260.848 Base-Backbone interact. energy: 3.275 local terms energy: -252.572364 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -76.228 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -862.407917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.407917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.702284 (E_RNA) where: Base-Base interactions energy: -622.262 where: short stacking energy: -254.714 Base-Backbone interact. energy: -0.937 local terms energy: -244.503290 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -71.677 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -847.438897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.438897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.933630 (E_RNA) where: Base-Base interactions energy: -598.320 where: short stacking energy: -253.626 Base-Backbone interact. energy: -0.764 local terms energy: -253.848867 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -76.775 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -808.093203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.093203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.760177 (E_RNA) where: Base-Base interactions energy: -575.210 where: short stacking energy: -214.888 Base-Backbone interact. energy: -0.528 local terms energy: -233.022701 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -768.740284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.740284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.711673 (E_RNA) where: Base-Base interactions energy: -525.434 where: short stacking energy: -206.164 Base-Backbone interact. energy: -1.439 local terms energy: -246.838194 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -743.093625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.093625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.627953 (E_RNA) where: Base-Base interactions energy: -532.687 where: short stacking energy: -212.375 Base-Backbone interact. energy: 2.523 local terms energy: -220.463449 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -738.143897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.143897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.881957 (E_RNA) where: Base-Base interactions energy: -539.034 where: short stacking energy: -215.318 Base-Backbone interact. energy: -0.653 local terms energy: -211.194261 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 12.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -706.498154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.498154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.499328 (E_RNA) where: Base-Base interactions energy: -502.827 where: short stacking energy: -192.766 Base-Backbone interact. energy: -0.028 local terms energy: -204.644165 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -680.680492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.680492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.498606 (E_RNA) where: Base-Base interactions energy: -482.245 where: short stacking energy: -193.266 Base-Backbone interact. energy: -0.487 local terms energy: -208.767110 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -662.536835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.536835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.549102 (E_RNA) where: Base-Base interactions energy: -472.786 where: short stacking energy: -178.809 Base-Backbone interact. energy: 1.112 local terms energy: -191.875582 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -867.206900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.206900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.871473 (E_RNA) where: Base-Base interactions energy: -614.075 where: short stacking energy: -250.437 Base-Backbone interact. energy: 1.437 local terms energy: -261.234134 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -71.821 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -860.175567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.175567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.275339 (E_RNA) where: Base-Base interactions energy: -629.904 where: short stacking energy: -254.199 Base-Backbone interact. energy: 0.341 local terms energy: -237.712748 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -842.947993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.947993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.209571 (E_RNA) where: Base-Base interactions energy: -600.713 where: short stacking energy: -255.909 Base-Backbone interact. energy: -0.557 local terms energy: -247.940419 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -806.555374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.555374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.250530 (E_RNA) where: Base-Base interactions energy: -580.817 where: short stacking energy: -223.512 Base-Backbone interact. energy: -1.131 local terms energy: -227.302459 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -68.286 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -792.004856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.004856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.966811 (E_RNA) where: Base-Base interactions energy: -569.151 where: short stacking energy: -220.306 Base-Backbone interact. energy: -0.913 local terms energy: -226.902824 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -57.392 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -765.590599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.590599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.106957 (E_RNA) where: Base-Base interactions energy: -552.102 where: short stacking energy: -225.723 Base-Backbone interact. energy: -0.747 local terms energy: -217.258099 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -727.885896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.885896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.491968 (E_RNA) where: Base-Base interactions energy: -527.652 where: short stacking energy: -206.071 Base-Backbone interact. energy: -0.513 local terms energy: -212.326950 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 12.606 (S_DIST_RNA) chem. 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: -726.723153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.723153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.555987 (E_RNA) where: Base-Base interactions energy: -512.330 where: short stacking energy: -207.707 Base-Backbone interact. energy: 0.232 local terms energy: -215.458164 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -57.113 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -694.083726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.083726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.918841 (E_RNA) where: Base-Base interactions energy: -512.110 where: short stacking energy: -194.661 Base-Backbone interact. energy: -1.137 local terms energy: -187.672523 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -643.207481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.207481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.899428 (E_RNA) where: Base-Base interactions energy: -465.443 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.414 local terms energy: -187.042996 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -851.857362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.857362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.143607 (E_RNA) where: Base-Base interactions energy: -611.616 where: short stacking energy: -251.342 Base-Backbone interact. energy: 0.341 local terms energy: -247.869049 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -74.409 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -855.141070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.141070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.028817 (E_RNA) where: Base-Base interactions energy: -599.433 where: short stacking energy: -249.248 Base-Backbone interact. energy: -0.448 local terms energy: -261.147366 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -73.378 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -843.870773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.870773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.369162 (E_RNA) where: Base-Base interactions energy: -610.497 where: short stacking energy: -254.710 Base-Backbone interact. energy: -1.245 local terms energy: -238.627371 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -67.621 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -809.129354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.129354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.585341 (E_RNA) where: Base-Base interactions energy: -595.787 where: short stacking energy: -238.817 Base-Backbone interact. energy: 0.127 local terms energy: -219.926003 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -797.278597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.278597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.308451 (E_RNA) where: Base-Base interactions energy: -570.805 where: short stacking energy: -225.715 Base-Backbone interact. energy: 0.004 local terms energy: -229.507017 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -741.770962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.770962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.992923 (E_RNA) where: Base-Base interactions energy: -539.421 where: short stacking energy: -220.338 Base-Backbone interact. energy: 0.456 local terms energy: -210.028480 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -723.202816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.349040 (E_RNA) where: Base-Base interactions energy: -529.978 where: short stacking energy: -208.463 Base-Backbone interact. energy: -1.048 local terms energy: -198.323279 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -732.243987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.243987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.782001 (E_RNA) where: Base-Base interactions energy: -524.899 where: short stacking energy: -207.942 Base-Backbone interact. energy: -1.859 local terms energy: -209.024020 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -680.992475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.992475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.069859 (E_RNA) where: Base-Base interactions energy: -490.254 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.419 local terms energy: -191.397601 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -655.394551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.394551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.463686 (E_RNA) where: Base-Base interactions energy: -470.700 where: short stacking energy: -178.007 Base-Backbone interact. energy: -0.389 local terms energy: -189.374793 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -854.991662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.991662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.660668 (E_RNA) where: Base-Base interactions energy: -616.067 where: short stacking energy: -257.571 Base-Backbone interact. energy: -0.893 local terms energy: -244.700552 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -68.159 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -852.091502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.091502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.548339 (E_RNA) where: Base-Base interactions energy: -606.310 where: short stacking energy: -257.311 Base-Backbone interact. energy: -1.161 local terms energy: -250.077287 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -842.305290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.305290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.468139 (E_RNA) where: Base-Base interactions energy: -602.711 where: short stacking energy: -259.172 Base-Backbone interact. energy: 0.277 local terms energy: -249.034155 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -75.706 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -791.837152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.837152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.870919 (E_RNA) where: Base-Base interactions energy: -567.700 where: short stacking energy: -235.427 Base-Backbone interact. energy: 0.002 local terms energy: -229.173077 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -802.514140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.514140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.828533 (E_RNA) where: Base-Base interactions energy: -557.216 where: short stacking energy: -209.785 Base-Backbone interact. energy: -1.876 local terms energy: -243.735881 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -761.072169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.072169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.125271 (E_RNA) where: Base-Base interactions energy: -552.121 where: short stacking energy: -216.765 Base-Backbone interact. energy: -1.019 local terms energy: -217.984899 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -722.827020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.827020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.233301 (E_RNA) where: Base-Base interactions energy: -531.333 where: short stacking energy: -204.652 Base-Backbone interact. energy: -0.690 local terms energy: -196.210143 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -716.087136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.087136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.706147 (E_RNA) where: Base-Base interactions energy: -524.617 where: short stacking energy: -203.224 Base-Backbone interact. energy: -0.135 local terms energy: -191.954107 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -684.745532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.745532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.152746 (E_RNA) where: Base-Base interactions energy: -496.530 where: short stacking energy: -194.238 Base-Backbone interact. energy: 3.318 local terms energy: -193.940843 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -620.459646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.459646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.953664 (E_RNA) where: Base-Base interactions energy: -466.184 where: short stacking energy: -183.847 Base-Backbone interact. energy: -0.836 local terms energy: -157.932967 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -865.753267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.753267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.751512 (E_RNA) where: Base-Base interactions energy: -616.433 where: short stacking energy: -255.517 Base-Backbone interact. energy: -1.669 local terms energy: -253.649335 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -867.817227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.817227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.811724 (E_RNA) where: Base-Base interactions energy: -619.164 where: short stacking energy: -259.435 Base-Backbone interact. energy: 1.836 local terms energy: -262.484335 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: 11.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -844.289387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.289387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.769039 (E_RNA) where: Base-Base interactions energy: -591.185 where: short stacking energy: -233.297 Base-Backbone interact. energy: -1.864 local terms energy: -257.719989 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -73.420 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -775.662769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.662769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.132678 (E_RNA) where: Base-Base interactions energy: -547.740 where: short stacking energy: -222.196 Base-Backbone interact. energy: -0.286 local terms energy: -229.106217 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -794.692492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.692492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.990922 (E_RNA) where: Base-Base interactions energy: -567.883 where: short stacking energy: -227.964 Base-Backbone interact. energy: 0.382 local terms energy: -227.489833 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -737.188142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.188142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.645510 (E_RNA) where: Base-Base interactions energy: -535.378 where: short stacking energy: -207.782 Base-Backbone interact. energy: -0.439 local terms energy: -204.827871 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -732.823393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.823393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.571755 (E_RNA) where: Base-Base interactions energy: -535.498 where: short stacking energy: -204.615 Base-Backbone interact. energy: 0.376 local terms energy: -207.449498 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -713.524783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.524783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.147793 (E_RNA) where: Base-Base interactions energy: -509.320 where: short stacking energy: -198.628 Base-Backbone interact. energy: -0.553 local terms energy: -206.273902 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -701.035318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.035318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.205058 (E_RNA) where: Base-Base interactions energy: -503.497 where: short stacking energy: -200.084 Base-Backbone interact. energy: 1.322 local terms energy: -200.030013 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -635.163325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.163325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.673296 (E_RNA) where: Base-Base interactions energy: -455.211 where: short stacking energy: -175.815 Base-Backbone interact. energy: 1.585 local terms energy: -196.047435 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 14.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -872.842662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.842662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.629638 (E_RNA) where: Base-Base interactions energy: -606.567 where: short stacking energy: -258.216 Base-Backbone interact. energy: -0.124 local terms energy: -270.938550 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -74.881 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -859.011121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.011121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.903024 (E_RNA) where: Base-Base interactions energy: -609.760 where: short stacking energy: -246.747 Base-Backbone interact. energy: -0.402 local terms energy: -255.741158 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -72.653 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -835.379262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.379262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.429738 (E_RNA) where: Base-Base interactions energy: -595.259 where: short stacking energy: -253.965 Base-Backbone interact. energy: -0.282 local terms energy: -251.888846 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -72.305 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -797.763264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.763264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.753058 (E_RNA) where: Base-Base interactions energy: -558.187 where: short stacking energy: -233.431 Base-Backbone interact. energy: 1.211 local terms energy: -243.777022 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -784.822089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.822089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.504501 (E_RNA) where: Base-Base interactions energy: -553.017 where: short stacking energy: -224.981 Base-Backbone interact. energy: -1.276 local terms energy: -232.211535 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -749.233861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.233861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.120397 (E_RNA) where: Base-Base interactions energy: -546.457 where: short stacking energy: -204.887 Base-Backbone interact. energy: 0.305 local terms energy: -208.968533 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -743.082445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.082445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.017491 (E_RNA) where: Base-Base interactions energy: -536.200 where: short stacking energy: -212.520 Base-Backbone interact. energy: -1.464 local terms energy: -215.353891 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -713.809039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.809039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.513343 (E_RNA) where: Base-Base interactions energy: -516.528 where: short stacking energy: -190.958 Base-Backbone interact. energy: -1.947 local terms energy: -201.038804 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -53.827 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -698.301646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.301646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.385088 (E_RNA) where: Base-Base interactions energy: -520.698 where: short stacking energy: -213.243 Base-Backbone interact. energy: -0.994 local terms energy: -177.692806 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -627.938091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.938091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.511321 (E_RNA) where: Base-Base interactions energy: -457.542 where: short stacking energy: -178.216 Base-Backbone interact. energy: 1.506 local terms energy: -182.475289 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -880.742625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.742625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.646455 (E_RNA) where: Base-Base interactions energy: -624.771 where: short stacking energy: -270.139 Base-Backbone interact. energy: -0.627 local terms energy: -262.248108 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -74.524 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -858.013155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.013155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.643914 (E_RNA) where: Base-Base interactions energy: -610.328 where: short stacking energy: -245.413 Base-Backbone interact. energy: -1.397 local terms energy: -251.919421 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -71.914 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -834.588500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.588500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.229271 (E_RNA) where: Base-Base interactions energy: -603.841 where: short stacking energy: -250.044 Base-Backbone interact. energy: -0.668 local terms energy: -241.720443 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -76.084 Dist. restrs. and SS energy: 11.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -792.044336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.044336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.356041 (E_RNA) where: Base-Base interactions energy: -566.178 where: short stacking energy: -231.941 Base-Backbone interact. energy: -2.839 local terms energy: -224.339173 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -63.534 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -783.257284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.257284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.969549 (E_RNA) where: Base-Base interactions energy: -566.158 where: short stacking energy: -215.523 Base-Backbone interact. energy: 3.488 local terms energy: -221.299265 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -747.696258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.696258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.355861 (E_RNA) where: Base-Base interactions energy: -536.300 where: short stacking energy: -210.619 Base-Backbone interact. energy: -3.059 local terms energy: -213.996430 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -719.371735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.371735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.839093 (E_RNA) where: Base-Base interactions energy: -506.079 where: short stacking energy: -200.513 Base-Backbone interact. energy: -0.053 local terms energy: -218.707665 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -720.792004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.792004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.350991 (E_RNA) where: Base-Base interactions energy: -509.214 where: short stacking energy: -199.453 Base-Backbone interact. energy: -0.833 local terms energy: -214.304328 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -685.026603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.026603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.071816 (E_RNA) where: Base-Base interactions energy: -497.522 where: short stacking energy: -193.310 Base-Backbone interact. energy: 1.892 local terms energy: -194.441169 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -636.804447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.804447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.609589 (E_RNA) where: Base-Base interactions energy: -446.848 where: short stacking energy: -177.726 Base-Backbone interact. energy: 0.511 local terms energy: -194.273020 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -862.303871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.303871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.132744 (E_RNA) where: Base-Base interactions energy: -614.922 where: short stacking energy: -243.579 Base-Backbone interact. energy: -0.062 local terms energy: -253.148652 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -77.967 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -865.603107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.603107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.842793 (E_RNA) where: Base-Base interactions energy: -610.111 where: short stacking energy: -253.610 Base-Backbone interact. energy: -1.052 local terms energy: -260.680063 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -847.952524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.952524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.006152 (E_RNA) where: Base-Base interactions energy: -609.486 where: short stacking energy: -246.651 Base-Backbone interact. energy: -0.640 local terms energy: -243.880408 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -73.613 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -791.211806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.211806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.120879 (E_RNA) where: Base-Base interactions energy: -557.438 where: short stacking energy: -215.745 Base-Backbone interact. energy: 0.155 local terms energy: -234.838241 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -766.848275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.848275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.657240 (E_RNA) where: Base-Base interactions energy: -543.741 where: short stacking energy: -227.279 Base-Backbone interact. energy: -0.412 local terms energy: -226.504312 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -750.628926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.628926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.126718 (E_RNA) where: Base-Base interactions energy: -558.151 where: short stacking energy: -226.710 Base-Backbone interact. energy: 0.630 local terms energy: -194.605587 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -736.162654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.162654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.667669 (E_RNA) where: Base-Base interactions energy: -521.195 where: short stacking energy: -207.985 Base-Backbone interact. energy: 0.193 local terms energy: -219.665924 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -53.303 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -732.529055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.529055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.865381 (E_RNA) where: Base-Base interactions energy: -522.762 where: short stacking energy: -214.825 Base-Backbone interact. energy: 2.232 local terms energy: -218.335926 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -675.728835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.728835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.146367 (E_RNA) where: Base-Base interactions energy: -488.091 where: short stacking energy: -185.861 Base-Backbone interact. energy: 0.559 local terms energy: -193.614169 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -646.228433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.228433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.702018 (E_RNA) where: Base-Base interactions energy: -471.731 where: short stacking energy: -189.129 Base-Backbone interact. energy: 0.783 local terms energy: -180.754750 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -865.167099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.167099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.990161 (E_RNA) where: Base-Base interactions energy: -619.104 where: short stacking energy: -253.932 Base-Backbone interact. energy: -0.752 local terms energy: -251.134256 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -863.562656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.562656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.985561 (E_RNA) where: Base-Base interactions energy: -619.032 where: short stacking energy: -256.681 Base-Backbone interact. energy: 2.002 local terms energy: -250.956266 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -71.389 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -841.261454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.261454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.863336 (E_RNA) where: Base-Base interactions energy: -601.055 where: short stacking energy: -256.201 Base-Backbone interact. energy: -0.564 local terms energy: -246.244509 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -805.007510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.007510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.472805 (E_RNA) where: Base-Base interactions energy: -586.393 where: short stacking energy: -231.317 Base-Backbone interact. energy: -0.690 local terms energy: -224.389730 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -63.971 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -779.740859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.740859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.048793 (E_RNA) where: Base-Base interactions energy: -554.683 where: short stacking energy: -226.374 Base-Backbone interact. energy: -1.640 local terms energy: -226.725463 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -757.154018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.154018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.495355 (E_RNA) where: Base-Base interactions energy: -544.269 where: short stacking energy: -211.613 Base-Backbone interact. energy: -0.715 local terms energy: -213.510523 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -740.270077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.270077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.811179 (E_RNA) where: Base-Base interactions energy: -533.039 where: short stacking energy: -207.211 Base-Backbone interact. energy: -0.527 local terms energy: -214.244638 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -703.365550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.365550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.737315 (E_RNA) where: Base-Base interactions energy: -509.085 where: short stacking energy: -200.020 Base-Backbone interact. energy: -1.555 local terms energy: -193.097252 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -695.349363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.349363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.464760 (E_RNA) where: Base-Base interactions energy: -497.369 where: short stacking energy: -195.583 Base-Backbone interact. energy: -0.960 local terms energy: -203.135648 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -669.091953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.091953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.541302 (E_RNA) where: Base-Base interactions energy: -481.670 where: short stacking energy: -204.830 Base-Backbone interact. energy: 1.861 local terms energy: -201.732015 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 12.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -861.870165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.870165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.061572 (E_RNA) where: Base-Base interactions energy: -602.395 where: short stacking energy: -247.120 Base-Backbone interact. energy: -1.571 local terms energy: -265.095484 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -72.753 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -853.637048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.637048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.238653 (E_RNA) where: Base-Base interactions energy: -611.266 where: short stacking energy: -256.690 Base-Backbone interact. energy: -0.742 local terms energy: -249.231397 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -74.811 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -803.239179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.239179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.320746 (E_RNA) where: Base-Base interactions energy: -553.417 where: short stacking energy: -225.189 Base-Backbone interact. energy: -1.137 local terms energy: -249.766561 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -824.816627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.816627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.612938 (E_RNA) where: Base-Base interactions energy: -591.126 where: short stacking energy: -237.424 Base-Backbone interact. energy: -0.200 local terms energy: -239.286889 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -780.456889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.456889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.602765 (E_RNA) where: Base-Base interactions energy: -559.696 where: short stacking energy: -221.864 Base-Backbone interact. energy: -0.627 local terms energy: -221.279880 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -771.199401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.199401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.459827 (E_RNA) where: Base-Base interactions energy: -540.151 where: short stacking energy: -229.002 Base-Backbone interact. energy: -1.518 local terms energy: -231.790833 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -740.721176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.721176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.733768 (E_RNA) where: Base-Base interactions energy: -540.446 where: short stacking energy: -217.924 Base-Backbone interact. energy: 1.115 local terms energy: -208.402346 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -695.076701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.076701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.796136 (E_RNA) where: Base-Base interactions energy: -511.585 where: short stacking energy: -198.997 Base-Backbone interact. energy: 0.077 local terms energy: -195.288277 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 11.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -667.873182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.873182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.286931 (E_RNA) where: Base-Base interactions energy: -484.044 where: short stacking energy: -192.512 Base-Backbone interact. energy: -1.581 local terms energy: -190.662415 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -674.944474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.944474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.135768 (E_RNA) where: Base-Base interactions energy: -475.563 where: short stacking energy: -179.075 Base-Backbone interact. energy: -1.987 local terms energy: -198.586399 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -852.717677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.717677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.133866 (E_RNA) where: Base-Base interactions energy: -603.898 where: short stacking energy: -244.285 Base-Backbone interact. energy: -0.912 local terms energy: -253.323864 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -74.530 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -843.069406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.069406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.028732 (E_RNA) where: Base-Base interactions energy: -598.758 where: short stacking energy: -243.290 Base-Backbone interact. energy: -0.469 local terms energy: -249.800919 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -826.610525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.610525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.764223 (E_RNA) where: Base-Base interactions energy: -596.721 where: short stacking energy: -248.677 Base-Backbone interact. energy: 0.201 local terms energy: -232.244278 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -795.105833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.105833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.479942 (E_RNA) where: Base-Base interactions energy: -572.410 where: short stacking energy: -220.129 Base-Backbone interact. energy: -0.574 local terms energy: -222.495601 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -64.462 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -797.830513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.830513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.391974 (E_RNA) where: Base-Base interactions energy: -573.225 where: short stacking energy: -234.466 Base-Backbone interact. energy: -0.678 local terms energy: -230.488206 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -758.001382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.001382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.250464 (E_RNA) where: Base-Base interactions energy: -548.311 where: short stacking energy: -218.827 Base-Backbone interact. energy: -1.978 local terms energy: -211.961789 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -739.397384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.397384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.750394 (E_RNA) where: Base-Base interactions energy: -527.441 where: short stacking energy: -190.104 Base-Backbone interact. energy: -0.508 local terms energy: -212.801818 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -697.091107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.091107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.198236 (E_RNA) where: Base-Base interactions energy: -499.698 where: short stacking energy: -197.576 Base-Backbone interact. energy: -0.286 local terms energy: -204.215056 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -689.031210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.031210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.679271 (E_RNA) where: Base-Base interactions energy: -496.591 where: short stacking energy: -190.697 Base-Backbone interact. energy: -1.375 local terms energy: -203.712759 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 12.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -702.245768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.245768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.664586 (E_RNA) where: Base-Base interactions energy: -510.523 where: short stacking energy: -195.942 Base-Backbone interact. energy: -1.443 local terms energy: -194.698409 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -870.737803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.737803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.899388 (E_RNA) where: Base-Base interactions energy: -609.007 where: short stacking energy: -260.007 Base-Backbone interact. energy: -0.976 local terms energy: -267.915991 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -72.888 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -852.594644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.594644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.731180 (E_RNA) where: Base-Base interactions energy: -600.505 where: short stacking energy: -250.587 Base-Backbone interact. energy: -0.972 local terms energy: -257.254187 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -812.011385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.011385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.923349 (E_RNA) where: Base-Base interactions energy: -579.720 where: short stacking energy: -231.895 Base-Backbone interact. energy: -0.723 local terms energy: -240.480251 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -791.988331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.988331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.948505 (E_RNA) where: Base-Base interactions energy: -565.595 where: short stacking energy: -212.843 Base-Backbone interact. energy: -0.625 local terms energy: -226.728140 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -819.762713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.762713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.191901 (E_RNA) where: Base-Base interactions energy: -578.272 where: short stacking energy: -236.336 Base-Backbone interact. energy: -0.588 local terms energy: -249.332114 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -68.314 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -748.125152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.125152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.092686 (E_RNA) where: Base-Base interactions energy: -539.096 where: short stacking energy: -202.475 Base-Backbone interact. energy: -1.687 local terms energy: -213.310343 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -743.662327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.662327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.824015 (E_RNA) where: Base-Base interactions energy: -524.837 where: short stacking energy: -195.251 Base-Backbone interact. energy: -1.422 local terms energy: -218.565063 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -705.226336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.226336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.172525 (E_RNA) where: Base-Base interactions energy: -506.366 where: short stacking energy: -208.779 Base-Backbone interact. energy: -0.715 local terms energy: -208.091261 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -696.242355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.242355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.853817 (E_RNA) where: Base-Base interactions energy: -481.122 where: short stacking energy: -189.943 Base-Backbone interact. energy: 0.740 local terms energy: -221.472303 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -674.753596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.753596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.178977 (E_RNA) where: Base-Base interactions energy: -480.214 where: short stacking energy: -185.419 Base-Backbone interact. energy: -0.669 local terms energy: -207.295301 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 13.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -880.385790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.385790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.565039 (E_RNA) where: Base-Base interactions energy: -620.084 where: short stacking energy: -258.964 Base-Backbone interact. energy: -1.246 local terms energy: -264.235372 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -73.576 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -849.859149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.859149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.613907 (E_RNA) where: Base-Base interactions energy: -599.367 where: short stacking energy: -245.556 Base-Backbone interact. energy: 0.220 local terms energy: -257.466241 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -827.145540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.145540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.674748 (E_RNA) where: Base-Base interactions energy: -593.481 where: short stacking energy: -240.431 Base-Backbone interact. energy: 0.179 local terms energy: -237.372479 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -822.645518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.645518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.010934 (E_RNA) where: Base-Base interactions energy: -582.381 where: short stacking energy: -239.561 Base-Backbone interact. energy: 1.367 local terms energy: -248.997215 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -77.843 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -793.629445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.629445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.743917 (E_RNA) where: Base-Base interactions energy: -570.922 where: short stacking energy: -235.545 Base-Backbone interact. energy: 2.093 local terms energy: -227.914357 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -739.625638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.625638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.365306 (E_RNA) where: Base-Base interactions energy: -524.614 where: short stacking energy: -211.487 Base-Backbone interact. energy: -0.795 local terms energy: -215.955896 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -743.807680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.807680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.285948 (E_RNA) where: Base-Base interactions energy: -529.880 where: short stacking energy: -213.421 Base-Backbone interact. energy: 0.031 local terms energy: -222.437759 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -696.056233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.056233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.097294 (E_RNA) where: Base-Base interactions energy: -497.237 where: short stacking energy: -195.867 Base-Backbone interact. energy: -1.226 local terms energy: -204.634173 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -702.058851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.058851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.766830 (E_RNA) where: Base-Base interactions energy: -499.726 where: short stacking energy: -194.858 Base-Backbone interact. energy: -0.909 local terms energy: -205.132372 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -671.101680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.101680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.632546 (E_RNA) where: Base-Base interactions energy: -475.672 where: short stacking energy: -183.783 Base-Backbone interact. energy: 1.532 local terms energy: -199.491909 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -878.780991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.780991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.889323 (E_RNA) where: Base-Base interactions energy: -621.196 where: short stacking energy: -258.978 Base-Backbone interact. energy: -1.123 local terms energy: -260.570082 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -75.757 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -848.379666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.379666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.286847 (E_RNA) where: Base-Base interactions energy: -609.347 where: short stacking energy: -242.834 Base-Backbone interact. energy: -0.424 local terms energy: -249.515131 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 10.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -836.056646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.056646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.260479 (E_RNA) where: Base-Base interactions energy: -592.963 where: short stacking energy: -242.663 Base-Backbone interact. energy: -0.275 local terms energy: -250.022543 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -75.251 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -810.967834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.967834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.659754 (E_RNA) where: Base-Base interactions energy: -577.519 where: short stacking energy: -229.821 Base-Backbone interact. energy: -1.625 local terms energy: -239.516635 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -784.647181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.647181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.691346 (E_RNA) where: Base-Base interactions energy: -560.122 where: short stacking energy: -231.043 Base-Backbone interact. energy: 0.014 local terms energy: -226.583721 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -65.866 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -760.782082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.782082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.596073 (E_RNA) where: Base-Base interactions energy: -535.706 where: short stacking energy: -221.785 Base-Backbone interact. energy: -0.279 local terms energy: -225.611915 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -706.964489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.964489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.640055 (E_RNA) where: Base-Base interactions energy: -498.532 where: short stacking energy: -190.421 Base-Backbone interact. energy: -1.393 local terms energy: -212.714628 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -700.259363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.259363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.620680 (E_RNA) where: Base-Base interactions energy: -507.515 where: short stacking energy: -193.103 Base-Backbone interact. energy: 4.198 local terms energy: -201.303334 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -716.113018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.113018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.031902 (E_RNA) where: Base-Base interactions energy: -515.427 where: short stacking energy: -206.107 Base-Backbone interact. energy: -1.007 local terms energy: -201.598376 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -55.419 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -657.757327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.757327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.219087 (E_RNA) where: Base-Base interactions energy: -495.175 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.906 local terms energy: -168.138609 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -866.590019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.590019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.845959 (E_RNA) where: Base-Base interactions energy: -617.959 where: short stacking energy: -257.522 Base-Backbone interact. energy: -0.705 local terms energy: -253.182315 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -69.858 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -847.950895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.950895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.460393 (E_RNA) where: Base-Base interactions energy: -606.771 where: short stacking energy: -241.038 Base-Backbone interact. energy: -0.170 local terms energy: -252.519092 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -75.702 Dist. restrs. and SS energy: 11.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -843.532497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.532497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.990184 (E_RNA) where: Base-Base interactions energy: -589.572 where: short stacking energy: -246.303 Base-Backbone interact. energy: -1.132 local terms energy: -259.286057 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -791.943639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.943639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.304439 (E_RNA) where: Base-Base interactions energy: -570.877 where: short stacking energy: -229.408 Base-Backbone interact. energy: -1.020 local terms energy: -224.407639 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -768.714120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.714120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.351347 (E_RNA) where: Base-Base interactions energy: -544.181 where: short stacking energy: -223.302 Base-Backbone interact. energy: 1.066 local terms energy: -229.236415 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -56.632 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -736.444775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.444775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.595781 (E_RNA) where: Base-Base interactions energy: -525.119 where: short stacking energy: -224.280 Base-Backbone interact. energy: 0.065 local terms energy: -218.542477 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -726.733871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.733871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.457751 (E_RNA) where: Base-Base interactions energy: -518.903 where: short stacking energy: -196.141 Base-Backbone interact. energy: 0.075 local terms energy: -210.629483 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -726.228989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.228989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.198727 (E_RNA) where: Base-Base interactions energy: -535.626 where: short stacking energy: -209.812 Base-Backbone interact. energy: 3.803 local terms energy: -200.376401 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -706.098536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.098536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.712092 (E_RNA) where: Base-Base interactions energy: -515.833 where: short stacking energy: -204.810 Base-Backbone interact. energy: -0.056 local terms energy: -190.823644 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -632.515004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.515004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.547949 (E_RNA) where: Base-Base interactions energy: -464.463 where: short stacking energy: -179.528 Base-Backbone interact. energy: -0.226 local terms energy: -177.859219 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 10.033 (S_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: -878.174788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.174788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.121379 (E_RNA) where: Base-Base interactions energy: -628.940 where: short stacking energy: -258.167 Base-Backbone interact. energy: -0.482 local terms energy: -263.699558 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: 14.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -861.402391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.402391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.667380 (E_RNA) where: Base-Base interactions energy: -610.308 where: short stacking energy: -240.971 Base-Backbone interact. energy: -2.217 local terms energy: -258.141619 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -71.949 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -852.320201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.320201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.702830 (E_RNA) where: Base-Base interactions energy: -598.458 where: short stacking energy: -240.994 Base-Backbone interact. energy: -0.520 local terms energy: -260.725151 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -802.829987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.829987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.609555 (E_RNA) where: Base-Base interactions energy: -582.269 where: short stacking energy: -234.645 Base-Backbone interact. energy: -0.419 local terms energy: -223.921884 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -760.509864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.509864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.596050 (E_RNA) where: Base-Base interactions energy: -545.893 where: short stacking energy: -223.115 Base-Backbone interact. energy: 1.062 local terms energy: -219.765646 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -725.311537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.311537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.473262 (E_RNA) where: Base-Base interactions energy: -528.959 where: short stacking energy: -211.863 Base-Backbone interact. energy: -0.929 local terms energy: -203.586063 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -735.682457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.682457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.367362 (E_RNA) where: Base-Base interactions energy: -544.455 where: short stacking energy: -213.157 Base-Backbone interact. energy: 0.078 local terms energy: -202.990431 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -60.822 Dist. restrs. and SS energy: 11.685 (S_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: 450 Temperature: 1.250000 Total energy: -740.218894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.218894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.181895 (E_RNA) where: Base-Base interactions energy: -525.456 where: short stacking energy: -215.384 Base-Backbone interact. energy: -1.156 local terms energy: -224.569188 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -672.119090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.119090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.424009 (E_RNA) where: Base-Base interactions energy: -491.907 where: short stacking energy: -188.739 Base-Backbone interact. energy: 3.208 local terms energy: -192.725409 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -635.537393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.537393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.837718 (E_RNA) where: Base-Base interactions energy: -456.918 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.216 local terms energy: -180.703518 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -879.857794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.857794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.033423 (E_RNA) where: Base-Base interactions energy: -629.309 where: short stacking energy: -266.627 Base-Backbone interact. energy: -1.184 local terms energy: -263.540481 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -77.399 Dist. restrs. and SS energy: 14.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -842.094247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.094247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.468096 (E_RNA) where: Base-Base interactions energy: -610.689 where: short stacking energy: -245.163 Base-Backbone interact. energy: 0.002 local terms energy: -239.780977 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -70.525 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -838.459878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.459878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.100583 (E_RNA) where: Base-Base interactions energy: -587.617 where: short stacking energy: -233.784 Base-Backbone interact. energy: -0.899 local terms energy: -256.583650 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -794.695485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.695485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.398737 (E_RNA) where: Base-Base interactions energy: -561.455 where: short stacking energy: -221.817 Base-Backbone interact. energy: -1.248 local terms energy: -236.695745 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -785.327069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.327069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.836790 (E_RNA) where: Base-Base interactions energy: -547.005 where: short stacking energy: -220.968 Base-Backbone interact. energy: -1.664 local terms energy: -240.167641 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -69.065 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -753.709249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.709249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.427192 (E_RNA) where: Base-Base interactions energy: -543.180 where: short stacking energy: -206.754 Base-Backbone interact. energy: 1.632 local terms energy: -221.878726 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 9.718 (S_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: 451 Temperature: 1.200000 Total energy: -714.209918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.209918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.159077 (E_RNA) where: Base-Base interactions energy: -511.367 where: short stacking energy: -201.025 Base-Backbone interact. energy: -0.997 local terms energy: -203.794888 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -764.765925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.765925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.811882 (E_RNA) where: Base-Base interactions energy: -542.781 where: short stacking energy: -221.602 Base-Backbone interact. energy: -0.980 local terms energy: -232.050582 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -65.444 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -676.399841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.399841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.915036 (E_RNA) where: Base-Base interactions energy: -487.363 where: short stacking energy: -193.423 Base-Backbone interact. energy: -0.536 local terms energy: -191.016222 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -651.450325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.450325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.328029 (E_RNA) where: Base-Base interactions energy: -466.620 where: short stacking energy: -178.966 Base-Backbone interact. energy: 0.279 local terms energy: -190.987408 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -875.901399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.901399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.428949 (E_RNA) where: Base-Base interactions energy: -615.115 where: short stacking energy: -257.970 Base-Backbone interact. energy: -0.634 local terms energy: -272.679376 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: 12.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -845.999011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.999011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.472906 (E_RNA) where: Base-Base interactions energy: -609.072 where: short stacking energy: -245.588 Base-Backbone interact. energy: -0.968 local terms energy: -242.433234 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -839.069318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.069318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.328224 (E_RNA) where: Base-Base interactions energy: -600.485 where: short stacking energy: -261.206 Base-Backbone interact. energy: -0.384 local terms energy: -245.459288 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -74.754 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -775.161033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.161033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.429397 (E_RNA) where: Base-Base interactions energy: -553.249 where: short stacking energy: -215.067 Base-Backbone interact. energy: -0.775 local terms energy: -222.405347 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -785.899383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.899383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.924034 (E_RNA) where: Base-Base interactions energy: -550.809 where: short stacking energy: -226.517 Base-Backbone interact. energy: -0.459 local terms energy: -236.655579 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -749.785974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.785974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.280524 (E_RNA) where: Base-Base interactions energy: -555.430 where: short stacking energy: -221.778 Base-Backbone interact. energy: -2.294 local terms energy: -199.557137 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -759.328691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.328691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.170448 (E_RNA) where: Base-Base interactions energy: -535.518 where: short stacking energy: -217.196 Base-Backbone interact. energy: -0.243 local terms energy: -237.409506 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 13.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -704.172318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.172318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.884576 (E_RNA) where: Base-Base interactions energy: -507.528 where: short stacking energy: -195.580 Base-Backbone interact. energy: 0.880 local terms energy: -203.237287 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -702.690370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.690370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.622342 (E_RNA) where: Base-Base interactions energy: -504.391 where: short stacking energy: -190.004 Base-Backbone interact. energy: -0.193 local terms energy: -200.038873 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. 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: -684.890727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.890727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.904523 (E_RNA) where: Base-Base interactions energy: -494.651 where: short stacking energy: -203.314 Base-Backbone interact. energy: 0.617 local terms energy: -199.871056 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -883.939766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.939766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.213770 (E_RNA) where: Base-Base interactions energy: -625.403 where: short stacking energy: -256.445 Base-Backbone interact. energy: 0.831 local terms energy: -265.641407 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -846.900544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.900544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.980543 (E_RNA) where: Base-Base interactions energy: -602.766 where: short stacking energy: -256.065 Base-Backbone interact. energy: -1.546 local terms energy: -253.668504 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -71.307 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -821.072895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.072895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.239483 (E_RNA) where: Base-Base interactions energy: -578.390 where: short stacking energy: -237.939 Base-Backbone interact. energy: -0.359 local terms energy: -250.489830 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -69.411 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -805.940331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.940331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.067575 (E_RNA) where: Base-Base interactions energy: -564.075 where: short stacking energy: -219.872 Base-Backbone interact. energy: -0.649 local terms energy: -246.343095 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -63.344 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -783.241250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.241250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.634871 (E_RNA) where: Base-Base interactions energy: -555.368 where: short stacking energy: -209.502 Base-Backbone interact. energy: -1.476 local terms energy: -226.791764 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -793.214539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.214539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.948966 (E_RNA) where: Base-Base interactions energy: -578.897 where: short stacking energy: -220.372 Base-Backbone interact. energy: -0.573 local terms energy: -225.478613 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -63.992 Dist. restrs. and SS energy: 11.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -725.396954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.396954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.565297 (E_RNA) where: Base-Base interactions energy: -531.178 where: short stacking energy: -207.438 Base-Backbone interact. energy: -1.138 local terms energy: -202.250122 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -726.725998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.725998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.164348 (E_RNA) where: Base-Base interactions energy: -533.252 where: short stacking energy: -210.113 Base-Backbone interact. energy: -0.830 local terms energy: -196.081857 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -61.834 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -660.236479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.236479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.409586 (E_RNA) where: Base-Base interactions energy: -477.365 where: short stacking energy: -185.790 Base-Backbone interact. energy: 1.394 local terms energy: -189.439425 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -637.777769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.777769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.243213 (E_RNA) where: Base-Base interactions energy: -472.933 where: short stacking energy: -178.203 Base-Backbone interact. energy: -1.590 local terms energy: -182.720785 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 19.465 (S_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: -861.139455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.139455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.121191 (E_RNA) where: Base-Base interactions energy: -617.175 where: short stacking energy: -257.764 Base-Backbone interact. energy: 1.088 local terms energy: -257.033771 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: 11.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -846.526553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.526553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.050376 (E_RNA) where: Base-Base interactions energy: -604.486 where: short stacking energy: -241.271 Base-Backbone interact. energy: -1.622 local terms energy: -247.942807 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -68.876 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -820.489585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.489585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.405389 (E_RNA) where: Base-Base interactions energy: -588.348 where: short stacking energy: -229.921 Base-Backbone interact. energy: -1.490 local terms energy: -231.566911 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -810.586377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.586377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.109265 (E_RNA) where: Base-Base interactions energy: -595.949 where: short stacking energy: -248.188 Base-Backbone interact. energy: -0.243 local terms energy: -227.917941 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -73.744 Dist. restrs. and SS energy: 13.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -780.589174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.589174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.588259 (E_RNA) where: Base-Base interactions energy: -557.611 where: short stacking energy: -242.952 Base-Backbone interact. energy: -0.844 local terms energy: -237.132842 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: 14.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -738.250597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.250597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.187399 (E_RNA) where: Base-Base interactions energy: -520.337 where: short stacking energy: -215.027 Base-Backbone interact. energy: -0.445 local terms energy: -223.405633 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -698.359364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.359364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.695548 (E_RNA) where: Base-Base interactions energy: -499.427 where: short stacking energy: -192.999 Base-Backbone interact. energy: -1.138 local terms energy: -205.130116 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -689.916372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.916372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.922760 (E_RNA) where: Base-Base interactions energy: -492.979 where: short stacking energy: -198.277 Base-Backbone interact. energy: -1.601 local terms energy: -205.342946 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 10.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -690.949992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.949992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.594023 (E_RNA) where: Base-Base interactions energy: -499.480 where: short stacking energy: -193.285 Base-Backbone interact. energy: 4.175 local terms energy: -201.288958 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -639.272520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.272520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.089328 (E_RNA) where: Base-Base interactions energy: -455.816 where: short stacking energy: -182.411 Base-Backbone interact. energy: -1.730 local terms energy: -186.543321 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -869.425248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.425248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.729180 (E_RNA) where: Base-Base interactions energy: -620.547 where: short stacking energy: -256.079 Base-Backbone interact. energy: -0.657 local terms energy: -254.525121 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -859.067202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.067202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.178697 (E_RNA) where: Base-Base interactions energy: -604.681 where: short stacking energy: -249.673 Base-Backbone interact. energy: -1.397 local terms energy: -262.100594 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -74.438 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -846.836716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.836716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.043596 (E_RNA) where: Base-Base interactions energy: -607.319 where: short stacking energy: -235.604 Base-Backbone interact. energy: -0.404 local terms energy: -240.320276 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -68.221 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -822.035491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.035491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.633982 (E_RNA) where: Base-Base interactions energy: -588.745 where: short stacking energy: -237.254 Base-Backbone interact. energy: 0.070 local terms energy: -241.959198 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -790.367192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.367192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.068291 (E_RNA) where: Base-Base interactions energy: -567.325 where: short stacking energy: -236.229 Base-Backbone interact. energy: -1.042 local terms energy: -234.701028 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -66.135 Dist. restrs. and SS energy: 12.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -782.528487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.528487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.494697 (E_RNA) where: Base-Base interactions energy: -569.251 where: short stacking energy: -250.759 Base-Backbone interact. energy: -0.113 local terms energy: -224.130510 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -75.272 Dist. restrs. and SS energy: 10.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -720.520726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.520726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.427496 (E_RNA) where: Base-Base interactions energy: -524.348 where: short stacking energy: -209.568 Base-Backbone interact. energy: -1.420 local terms energy: -195.660091 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -696.025835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.025835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.575899 (E_RNA) where: Base-Base interactions energy: -502.016 where: short stacking energy: -196.850 Base-Backbone interact. energy: -0.723 local terms energy: -200.837154 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -702.103037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.103037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.810916 (E_RNA) where: Base-Base interactions energy: -503.278 where: short stacking energy: -197.139 Base-Backbone interact. energy: -0.290 local terms energy: -206.242905 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -55.958 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -650.024059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.024059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.852885 (E_RNA) where: Base-Base interactions energy: -476.430 where: short stacking energy: -187.284 Base-Backbone interact. energy: -0.263 local terms energy: -176.159578 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -866.421134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.421134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.243406 (E_RNA) where: Base-Base interactions energy: -628.257 where: short stacking energy: -250.619 Base-Backbone interact. energy: -2.324 local terms energy: -242.662165 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -70.952 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -851.383092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.383092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.493119 (E_RNA) where: Base-Base interactions energy: -615.260 where: short stacking energy: -252.279 Base-Backbone interact. energy: 0.078 local terms energy: -243.311321 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -827.984048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.984048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.661655 (E_RNA) where: Base-Base interactions energy: -607.960 where: short stacking energy: -232.416 Base-Backbone interact. energy: 1.103 local terms energy: -223.805060 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -829.938979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.938979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.446262 (E_RNA) where: Base-Base interactions energy: -588.104 where: short stacking energy: -248.731 Base-Backbone interact. energy: -0.545 local terms energy: -249.796792 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -76.962 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -785.812158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.812158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.952755 (E_RNA) where: Base-Base interactions energy: -566.805 where: short stacking energy: -238.644 Base-Backbone interact. energy: 1.000 local terms energy: -230.147996 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -805.998181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.998181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.770401 (E_RNA) where: Base-Base interactions energy: -582.406 where: short stacking energy: -235.572 Base-Backbone interact. energy: 0.193 local terms energy: -235.557096 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -69.269 Dist. restrs. and SS energy: 11.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -728.425575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.425575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.120336 (E_RNA) where: Base-Base interactions energy: -520.170 where: short stacking energy: -219.039 Base-Backbone interact. energy: 1.850 local terms energy: -213.799512 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -675.124257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.124257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.828530 (E_RNA) where: Base-Base interactions energy: -480.685 where: short stacking energy: -192.891 Base-Backbone interact. energy: -0.673 local terms energy: -203.469941 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -686.467229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.467229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.614114 (E_RNA) where: Base-Base interactions energy: -491.962 where: short stacking energy: -190.650 Base-Backbone interact. energy: -0.530 local terms energy: -205.122503 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 11.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -626.451756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.451756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.608602 (E_RNA) where: Base-Base interactions energy: -460.653 where: short stacking energy: -172.669 Base-Backbone interact. energy: -1.167 local terms energy: -171.788450 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -866.407568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.407568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.162676 (E_RNA) where: Base-Base interactions energy: -623.637 where: short stacking energy: -258.304 Base-Backbone interact. energy: -0.179 local terms energy: -249.346301 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -862.406513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.406513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.511145 (E_RNA) where: Base-Base interactions energy: -617.225 where: short stacking energy: -248.156 Base-Backbone interact. energy: -1.790 local terms energy: -249.496159 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -71.184 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -828.259854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.259854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.366936 (E_RNA) where: Base-Base interactions energy: -601.231 where: short stacking energy: -226.861 Base-Backbone interact. energy: -0.420 local terms energy: -229.715755 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -64.824 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -828.975080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.975080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.343710 (E_RNA) where: Base-Base interactions energy: -595.383 where: short stacking energy: -243.220 Base-Backbone interact. energy: 0.339 local terms energy: -242.299352 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -73.735 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -798.685717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.685717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.580428 (E_RNA) where: Base-Base interactions energy: -566.544 where: short stacking energy: -233.591 Base-Backbone interact. energy: -0.442 local terms energy: -240.594321 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -789.254722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.254722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.626339 (E_RNA) where: Base-Base interactions energy: -569.639 where: short stacking energy: -234.521 Base-Backbone interact. energy: -0.257 local terms energy: -231.730934 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -74.062 Dist. restrs. and SS energy: 12.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -758.007340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.007340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.599499 (E_RNA) where: Base-Base interactions energy: -529.320 where: short stacking energy: -207.628 Base-Backbone interact. energy: 1.726 local terms energy: -234.005275 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -713.077984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.077984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.372655 (E_RNA) where: Base-Base interactions energy: -508.335 where: short stacking energy: -195.007 Base-Backbone interact. energy: 0.432 local terms energy: -215.470085 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -660.527575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.527575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.526578 (E_RNA) where: Base-Base interactions energy: -472.223 where: short stacking energy: -180.609 Base-Backbone interact. energy: -1.012 local terms energy: -198.292038 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 10.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -653.500754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.500754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.896495 (E_RNA) where: Base-Base interactions energy: -478.805 where: short stacking energy: -198.100 Base-Backbone interact. energy: 0.146 local terms energy: -184.237603 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -876.108810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.108810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.989608 (E_RNA) where: Base-Base interactions energy: -640.569 where: short stacking energy: -252.853 Base-Backbone interact. energy: -0.799 local terms energy: -241.621119 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -854.438242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.438242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.921979 (E_RNA) where: Base-Base interactions energy: -618.465 where: short stacking energy: -248.851 Base-Backbone interact. energy: -0.841 local terms energy: -243.616542 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -841.498992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.498992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.434423 (E_RNA) where: Base-Base interactions energy: -599.930 where: short stacking energy: -251.408 Base-Backbone interact. energy: -1.286 local terms energy: -250.218051 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -75.835 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -837.342256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.342256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.218876 (E_RNA) where: Base-Base interactions energy: -607.103 where: short stacking energy: -245.904 Base-Backbone interact. energy: 0.421 local terms energy: -231.536392 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -807.020882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.020882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.098535 (E_RNA) where: Base-Base interactions energy: -582.283 where: short stacking energy: -243.140 Base-Backbone interact. energy: -1.667 local terms energy: -236.148187 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -73.900 Dist. restrs. and SS energy: 13.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -780.061264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.061264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.214852 (E_RNA) where: Base-Base interactions energy: -572.808 where: short stacking energy: -245.539 Base-Backbone interact. energy: -0.505 local terms energy: -216.902026 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -67.318 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -786.515222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.515222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.230246 (E_RNA) where: Base-Base interactions energy: -560.319 where: short stacking energy: -232.662 Base-Backbone interact. energy: -1.228 local terms energy: -225.683412 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -734.220709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.220709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.399617 (E_RNA) where: Base-Base interactions energy: -543.009 where: short stacking energy: -223.432 Base-Backbone interact. energy: 0.364 local terms energy: -200.753964 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -652.448554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.448554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.083032 (E_RNA) where: Base-Base interactions energy: -485.294 where: short stacking energy: -188.162 Base-Backbone interact. energy: 4.241 local terms energy: -185.029265 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 13.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -627.893365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.893365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.920033 (E_RNA) where: Base-Base interactions energy: -463.245 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.303 local terms energy: -171.371467 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -864.386567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.386567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.871168 (E_RNA) where: Base-Base interactions energy: -614.837 where: short stacking energy: -256.722 Base-Backbone interact. energy: -1.080 local terms energy: -256.953902 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -73.604 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -865.319128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.319128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.298127 (E_RNA) where: Base-Base interactions energy: -612.848 where: short stacking energy: -254.794 Base-Backbone interact. energy: -1.442 local terms energy: -259.008528 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -73.276 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -838.811918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.811918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.515672 (E_RNA) where: Base-Base interactions energy: -608.607 where: short stacking energy: -243.924 Base-Backbone interact. energy: -0.910 local terms energy: -239.999042 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -72.181 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -819.432559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.432559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.318427 (E_RNA) where: Base-Base interactions energy: -584.724 where: short stacking energy: -235.447 Base-Backbone interact. energy: -1.873 local terms energy: -233.721557 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -779.843818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.843818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.478695 (E_RNA) where: Base-Base interactions energy: -565.241 where: short stacking energy: -215.472 Base-Backbone interact. energy: -0.749 local terms energy: -222.488542 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -770.059385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.059385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.410338 (E_RNA) where: Base-Base interactions energy: -554.626 where: short stacking energy: -221.589 Base-Backbone interact. energy: -0.897 local terms energy: -221.887651 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -741.198318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.198318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.648449 (E_RNA) where: Base-Base interactions energy: -528.699 where: short stacking energy: -212.994 Base-Backbone interact. energy: -0.099 local terms energy: -219.850302 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -674.054561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.054561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.929031 (E_RNA) where: Base-Base interactions energy: -485.653 where: short stacking energy: -201.014 Base-Backbone interact. energy: 1.994 local terms energy: -198.270691 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -711.929978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.929978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.046033 (E_RNA) where: Base-Base interactions energy: -513.162 where: short stacking energy: -202.148 Base-Backbone interact. energy: 0.670 local terms energy: -207.554521 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -54.957 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -603.684212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.684212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.615305 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -155.643 Base-Backbone interact. energy: -2.548 local terms energy: -163.563473 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -860.383032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.383032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.322125 (E_RNA) where: Base-Base interactions energy: -606.380 where: short stacking energy: -246.497 Base-Backbone interact. energy: -1.067 local terms energy: -259.875289 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -853.768130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.768130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.990463 (E_RNA) where: Base-Base interactions energy: -612.073 where: short stacking energy: -252.930 Base-Backbone interact. energy: -0.459 local terms energy: -248.458489 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -73.118 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -847.033370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.033370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.654985 (E_RNA) where: Base-Base interactions energy: -611.799 where: short stacking energy: -252.990 Base-Backbone interact. energy: 1.689 local terms energy: -248.545518 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: 11.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -827.229666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.229666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.457770 (E_RNA) where: Base-Base interactions energy: -588.871 where: short stacking energy: -231.362 Base-Backbone interact. energy: 0.194 local terms energy: -240.780936 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -797.632151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.632151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.076072 (E_RNA) where: Base-Base interactions energy: -569.123 where: short stacking energy: -241.288 Base-Backbone interact. energy: -1.314 local terms energy: -236.639280 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -72.612 Dist. restrs. and SS energy: 9.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -765.285885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.285885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.640352 (E_RNA) where: Base-Base interactions energy: -560.516 where: short stacking energy: -224.676 Base-Backbone interact. energy: -0.319 local terms energy: -213.805434 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -731.518784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.518784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.732167 (E_RNA) where: Base-Base interactions energy: -518.726 where: short stacking energy: -197.346 Base-Backbone interact. energy: -1.665 local terms energy: -219.341243 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -688.157216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.157216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.187147 (E_RNA) where: Base-Base interactions energy: -490.091 where: short stacking energy: -186.210 Base-Backbone interact. energy: -0.348 local terms energy: -205.748943 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -713.191324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.191324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.962500 (E_RNA) where: Base-Base interactions energy: -517.456 where: short stacking energy: -197.001 Base-Backbone interact. energy: -1.262 local terms energy: -203.244672 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -605.758297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.758297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.852976 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -170.996 Base-Backbone interact. energy: -1.813 local terms energy: -175.952449 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 16.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -871.402707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.402707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.165528 (E_RNA) where: Base-Base interactions energy: -612.282 where: short stacking energy: -265.256 Base-Backbone interact. energy: -0.795 local terms energy: -267.088693 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -860.037487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.037487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.731425 (E_RNA) where: Base-Base interactions energy: -607.518 where: short stacking energy: -255.132 Base-Backbone interact. energy: 0.095 local terms energy: -265.309154 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -77.434 Dist. restrs. and SS energy: 12.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -857.256575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.256575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.103132 (E_RNA) where: Base-Base interactions energy: -620.111 where: short stacking energy: -257.560 Base-Backbone interact. energy: -0.368 local terms energy: -241.624057 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -72.330 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -785.561836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.561836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.128492 (E_RNA) where: Base-Base interactions energy: -554.131 where: short stacking energy: -225.851 Base-Backbone interact. energy: -0.129 local terms energy: -239.868697 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -804.038965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.038965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.212316 (E_RNA) where: Base-Base interactions energy: -577.228 where: short stacking energy: -222.458 Base-Backbone interact. energy: -1.838 local terms energy: -228.146438 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -64.229 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -782.091675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.091675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.517988 (E_RNA) where: Base-Base interactions energy: -569.572 where: short stacking energy: -233.637 Base-Backbone interact. energy: -1.202 local terms energy: -230.743873 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 19.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -749.553788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.553788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.128424 (E_RNA) where: Base-Base interactions energy: -542.607 where: short stacking energy: -217.832 Base-Backbone interact. energy: -1.979 local terms energy: -213.542742 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -744.919113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.919113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.555503 (E_RNA) where: Base-Base interactions energy: -554.316 where: short stacking energy: -216.652 Base-Backbone interact. energy: 1.495 local terms energy: -210.734573 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 18.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -677.884078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.884078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.393205 (E_RNA) where: Base-Base interactions energy: -472.392 where: short stacking energy: -193.210 Base-Backbone interact. energy: 0.218 local terms energy: -208.219221 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -638.639486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.639486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.533392 (E_RNA) where: Base-Base interactions energy: -469.175 where: short stacking energy: -187.513 Base-Backbone interact. energy: -0.739 local terms energy: -181.619376 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 12.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -861.597974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.597974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.464567 (E_RNA) where: Base-Base interactions energy: -610.760 where: short stacking energy: -250.881 Base-Backbone interact. energy: -1.368 local terms energy: -260.337381 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: 10.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -862.722691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.722691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.588054 (E_RNA) where: Base-Base interactions energy: -614.679 where: short stacking energy: -248.339 Base-Backbone interact. energy: -1.345 local terms energy: -255.564299 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: 8.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -813.657486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.657486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.227372 (E_RNA) where: Base-Base interactions energy: -583.349 where: short stacking energy: -236.959 Base-Backbone interact. energy: -0.057 local terms energy: -237.821361 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -823.981348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.981348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.141767 (E_RNA) where: Base-Base interactions energy: -596.311 where: short stacking energy: -248.068 Base-Backbone interact. energy: -0.332 local terms energy: -232.498931 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -784.223419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.223419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.139459 (E_RNA) where: Base-Base interactions energy: -571.991 where: short stacking energy: -228.298 Base-Backbone interact. energy: 2.637 local terms energy: -226.785728 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 11.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -802.068140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.068140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.668393 (E_RNA) where: Base-Base interactions energy: -589.451 where: short stacking energy: -226.534 Base-Backbone interact. energy: -0.130 local terms energy: -213.086968 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: 0.600 (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: 462 Temperature: 1.200000 Total energy: -739.113069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.113069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.927350 (E_RNA) where: Base-Base interactions energy: -548.269 where: short stacking energy: -212.785 Base-Backbone interact. energy: -0.089 local terms energy: -203.569984 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 12.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -714.836598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.836598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.188925 (E_RNA) where: Base-Base interactions energy: -507.010 where: short stacking energy: -196.142 Base-Backbone interact. energy: -3.341 local terms energy: -206.837694 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -715.661075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.661075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.177922 (E_RNA) where: Base-Base interactions energy: -508.959 where: short stacking energy: -190.414 Base-Backbone interact. energy: -1.243 local terms energy: -206.976253 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -629.881401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.881401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.606777 (E_RNA) where: Base-Base interactions energy: -462.026 where: short stacking energy: -181.748 Base-Backbone interact. energy: 0.366 local terms energy: -182.945946 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 14.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -868.563730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.563730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.606849 (E_RNA) where: Base-Base interactions energy: -621.782 where: short stacking energy: -267.757 Base-Backbone interact. energy: 0.009 local terms energy: -254.833501 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -73.614 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -822.762583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.762583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.354395 (E_RNA) where: Base-Base interactions energy: -580.963 where: short stacking energy: -239.910 Base-Backbone interact. energy: -1.575 local terms energy: -244.816256 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -860.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.113895 (E_RNA) where: Base-Base interactions energy: -609.012 where: short stacking energy: -248.984 Base-Backbone interact. energy: -1.549 local terms energy: -260.552695 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -75.782 Dist. restrs. and SS energy: 10.529 (S_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: 463 Temperature: 1.050000 Total energy: -826.528877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.528877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.769093 (E_RNA) where: Base-Base interactions energy: -592.971 where: short stacking energy: -247.134 Base-Backbone interact. energy: -0.113 local terms energy: -250.684190 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: 17.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -788.738597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.738597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.859777 (E_RNA) where: Base-Base interactions energy: -566.395 where: short stacking energy: -231.622 Base-Backbone interact. energy: -0.223 local terms energy: -232.241850 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -773.921079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.921079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.574053 (E_RNA) where: Base-Base interactions energy: -561.786 where: short stacking energy: -219.370 Base-Backbone interact. energy: 0.694 local terms energy: -217.482545 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -58.508 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -738.480647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.480647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.381172 (E_RNA) where: Base-Base interactions energy: -546.215 where: short stacking energy: -203.071 Base-Backbone interact. energy: -3.032 local terms energy: -200.134168 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -59.561 Dist. restrs. and SS energy: 10.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -723.185531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.185531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.833908 (E_RNA) where: Base-Base interactions energy: -543.217 where: short stacking energy: -225.481 Base-Backbone interact. energy: -0.508 local terms energy: -180.109590 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -673.311177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.311177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.369871 (E_RNA) where: Base-Base interactions energy: -482.186 where: short stacking energy: -194.278 Base-Backbone interact. energy: -1.911 local terms energy: -196.272201 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -632.946446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.601023 (E_RNA) where: Base-Base interactions energy: -451.710 where: short stacking energy: -176.686 Base-Backbone interact. energy: -1.419 local terms energy: -189.471796 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 9.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -870.439960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.439960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.908908 (E_RNA) where: Base-Base interactions energy: -620.677 where: short stacking energy: -256.556 Base-Backbone interact. energy: -0.295 local terms energy: -260.937111 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: 11.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -840.361536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.361536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.893738 (E_RNA) where: Base-Base interactions energy: -604.327 where: short stacking energy: -241.440 Base-Backbone interact. energy: -1.016 local terms energy: -239.550640 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -837.173541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.173541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.990075 (E_RNA) where: Base-Base interactions energy: -601.999 where: short stacking energy: -240.293 Base-Backbone interact. energy: -0.696 local terms energy: -248.294762 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -70.194 Dist. restrs. and SS energy: 13.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -821.867098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.867098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.759254 (E_RNA) where: Base-Base interactions energy: -592.985 where: short stacking energy: -228.102 Base-Backbone interact. energy: 0.754 local terms energy: -243.528230 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: 13.892 (S_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: 464 Temperature: 1.100000 Total energy: -815.948612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.948612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.381209 (E_RNA) where: Base-Base interactions energy: -591.828 where: short stacking energy: -242.999 Base-Backbone interact. energy: 1.908 local terms energy: -235.461366 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -785.208257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.208257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.820116 (E_RNA) where: Base-Base interactions energy: -575.210 where: short stacking energy: -225.631 Base-Backbone interact. energy: 1.009 local terms energy: -212.618940 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -743.714205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.714205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.071926 (E_RNA) where: Base-Base interactions energy: -525.243 where: short stacking energy: -201.130 Base-Backbone interact. energy: 7.538 local terms energy: -230.367103 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -722.102281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.102281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.769293 (E_RNA) where: Base-Base interactions energy: -531.800 where: short stacking energy: -182.945 Base-Backbone interact. energy: 1.768 local terms energy: -192.737382 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -680.384082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.384082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.454252 (E_RNA) where: Base-Base interactions energy: -502.366 where: short stacking energy: -175.538 Base-Backbone interact. energy: 1.310 local terms energy: -182.397796 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -610.003232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.003232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.971261 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.871 local terms energy: -176.691825 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -886.636781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.636781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.987712 (E_RNA) where: Base-Base interactions energy: -628.075 where: short stacking energy: -252.539 Base-Backbone interact. energy: -0.601 local terms energy: -265.311369 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -835.126460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.126460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.881362 (E_RNA) where: Base-Base interactions energy: -599.274 where: short stacking energy: -254.577 Base-Backbone interact. energy: -1.167 local terms energy: -244.441077 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -66.430 Dist. restrs. and SS energy: 9.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -808.102561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.102561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.785546 (E_RNA) where: Base-Base interactions energy: -565.729 where: short stacking energy: -222.854 Base-Backbone interact. energy: 0.516 local terms energy: -245.572139 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -63.348 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -795.450876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.450876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.348837 (E_RNA) where: Base-Base interactions energy: -562.302 where: short stacking energy: -236.135 Base-Backbone interact. energy: 2.505 local terms energy: -242.551761 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -66.377 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -801.542764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.542764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.644462 (E_RNA) where: Base-Base interactions energy: -586.912 where: short stacking energy: -231.511 Base-Backbone interact. energy: 1.674 local terms energy: -227.406816 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -68.394 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -776.738054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.738054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.201414 (E_RNA) where: Base-Base interactions energy: -557.241 where: short stacking energy: -217.032 Base-Backbone interact. energy: -0.035 local terms energy: -225.925576 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -752.078587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.078587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.157760 (E_RNA) where: Base-Base interactions energy: -550.650 where: short stacking energy: -208.108 Base-Backbone interact. energy: -2.537 local terms energy: -200.971038 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -715.243636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.243636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.486697 (E_RNA) where: Base-Base interactions energy: -509.653 where: short stacking energy: -191.730 Base-Backbone interact. energy: 0.207 local terms energy: -207.040805 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -706.865103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.865103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.663823 (E_RNA) where: Base-Base interactions energy: -504.845 where: short stacking energy: -193.410 Base-Backbone interact. energy: -1.044 local terms energy: -203.775255 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -627.726625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.726625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.157648 (E_RNA) where: Base-Base interactions energy: -470.130 where: short stacking energy: -189.338 Base-Backbone interact. energy: 0.126 local terms energy: -166.154191 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -883.824565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.824565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.444587 (E_RNA) where: Base-Base interactions energy: -621.306 where: short stacking energy: -259.009 Base-Backbone interact. energy: -1.256 local terms energy: -267.882673 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -74.414 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -852.280790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.280790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.286338 (E_RNA) where: Base-Base interactions energy: -608.951 where: short stacking energy: -251.610 Base-Backbone interact. energy: 0.422 local terms energy: -259.756434 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: 16.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -805.986355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.986355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.065003 (E_RNA) where: Base-Base interactions energy: -562.358 where: short stacking energy: -236.552 Base-Backbone interact. energy: -0.222 local terms energy: -253.484359 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -72.560 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -808.516690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.516690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.643342 (E_RNA) where: Base-Base interactions energy: -582.986 where: short stacking energy: -239.511 Base-Backbone interact. energy: -0.664 local terms energy: -226.992738 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -789.282562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.282562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.256290 (E_RNA) where: Base-Base interactions energy: -574.536 where: short stacking energy: -220.863 Base-Backbone interact. energy: -1.522 local terms energy: -229.198741 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -66.078 Dist. restrs. and SS energy: 15.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -762.334613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.334613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.208621 (E_RNA) where: Base-Base interactions energy: -548.365 where: short stacking energy: -218.241 Base-Backbone interact. energy: 0.736 local terms energy: -220.579824 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -709.769328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.769328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.022531 (E_RNA) where: Base-Base interactions energy: -512.618 where: short stacking energy: -188.818 Base-Backbone interact. energy: 4.450 local terms energy: -201.854393 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -747.302615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.302615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.323009 (E_RNA) where: Base-Base interactions energy: -546.593 where: short stacking energy: -201.774 Base-Backbone interact. energy: 0.989 local terms energy: -202.718855 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -699.470570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.470570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.589094 (E_RNA) where: Base-Base interactions energy: -512.718 where: short stacking energy: -198.256 Base-Backbone interact. energy: 2.628 local terms energy: -192.499008 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -636.707412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.707412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.355622 (E_RNA) where: Base-Base interactions energy: -473.771 where: short stacking energy: -197.698 Base-Backbone interact. energy: 1.659 local terms energy: -181.243211 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 16.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -873.848017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.848017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.811065 (E_RNA) where: Base-Base interactions energy: -627.421 where: short stacking energy: -256.314 Base-Backbone interact. energy: -1.117 local terms energy: -251.273415 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -847.561027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.561027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.114843 (E_RNA) where: Base-Base interactions energy: -612.051 where: short stacking energy: -242.369 Base-Backbone interact. energy: 0.561 local terms energy: -247.624979 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: 11.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -827.508366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.508366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.193774 (E_RNA) where: Base-Base interactions energy: -580.265 where: short stacking energy: -242.621 Base-Backbone interact. energy: -1.064 local terms energy: -252.864774 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -71.022 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -800.432033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.432033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.704159 (E_RNA) where: Base-Base interactions energy: -588.446 where: short stacking energy: -229.669 Base-Backbone interact. energy: -0.497 local terms energy: -220.761155 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: 9.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -772.283386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.283386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.721944 (E_RNA) where: Base-Base interactions energy: -558.924 where: short stacking energy: -226.689 Base-Backbone interact. energy: -1.206 local terms energy: -224.592313 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -722.541991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.541991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.713623 (E_RNA) where: Base-Base interactions energy: -521.446 where: short stacking energy: -190.256 Base-Backbone interact. energy: -1.443 local terms energy: -200.824663 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -732.412037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.412037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.234557 (E_RNA) where: Base-Base interactions energy: -539.445 where: short stacking energy: -210.736 Base-Backbone interact. energy: -0.589 local terms energy: -199.200924 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -706.528244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.528244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.724366 (E_RNA) where: Base-Base interactions energy: -505.429 where: short stacking energy: -197.511 Base-Backbone interact. energy: 3.721 local terms energy: -206.016764 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -695.330350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.330350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.109425 (E_RNA) where: Base-Base interactions energy: -498.343 where: short stacking energy: -196.469 Base-Backbone interact. energy: -0.902 local terms energy: -197.864456 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -604.534778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.534778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.062091 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -166.084 Base-Backbone interact. energy: 2.195 local terms energy: -189.022697 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 14.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -866.093722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.093722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.573461 (E_RNA) where: Base-Base interactions energy: -623.039 where: short stacking energy: -257.664 Base-Backbone interact. energy: -0.571 local terms energy: -247.963312 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -829.138706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.138706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.169976 (E_RNA) where: Base-Base interactions energy: -607.546 where: short stacking energy: -249.032 Base-Backbone interact. energy: 1.527 local terms energy: -234.151012 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -809.438369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.438369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.151374 (E_RNA) where: Base-Base interactions energy: -584.682 where: short stacking energy: -222.412 Base-Backbone interact. energy: 0.371 local terms energy: -231.840783 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -65.979 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -827.185480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.185480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.428132 (E_RNA) where: Base-Base interactions energy: -598.203 where: short stacking energy: -243.214 Base-Backbone interact. energy: 0.060 local terms energy: -238.285090 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -769.919431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.919431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.013904 (E_RNA) where: Base-Base interactions energy: -543.846 where: short stacking energy: -220.893 Base-Backbone interact. energy: -0.739 local terms energy: -226.429276 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -754.550938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.550938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.964719 (E_RNA) where: Base-Base interactions energy: -545.902 where: short stacking energy: -213.615 Base-Backbone interact. energy: -0.096 local terms energy: -220.966621 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: 12.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -727.321444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.321444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.241233 (E_RNA) where: Base-Base interactions energy: -528.359 where: short stacking energy: -194.254 Base-Backbone interact. energy: 0.712 local terms energy: -201.593974 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -730.016355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.016355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.771180 (E_RNA) where: Base-Base interactions energy: -513.446 where: short stacking energy: -206.359 Base-Backbone interact. energy: -1.188 local terms energy: -219.137616 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 3.755 (S_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: 468 Temperature: 1.300000 Total energy: -681.315620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.315620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.825596 (E_RNA) where: Base-Base interactions energy: -497.328 where: short stacking energy: -202.165 Base-Backbone interact. energy: 10.823 local terms energy: -197.320492 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -651.596313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.596313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.325844 (E_RNA) where: Base-Base interactions energy: -482.612 where: short stacking energy: -191.618 Base-Backbone interact. energy: 0.574 local terms energy: -185.286949 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 15.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -859.659243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.659243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.520900 (E_RNA) where: Base-Base interactions energy: -614.407 where: short stacking energy: -264.070 Base-Backbone interact. energy: -0.621 local terms energy: -253.493314 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -74.601 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -832.425800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.425800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.268905 (E_RNA) where: Base-Base interactions energy: -592.075 where: short stacking energy: -248.506 Base-Backbone interact. energy: -1.038 local terms energy: -249.156280 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -822.669711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.669711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.358166 (E_RNA) where: Base-Base interactions energy: -580.619 where: short stacking energy: -226.434 Base-Backbone interact. energy: -1.116 local terms energy: -243.623025 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -829.298307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.298307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.131027 (E_RNA) where: Base-Base interactions energy: -593.664 where: short stacking energy: -244.381 Base-Backbone interact. energy: -0.660 local terms energy: -243.807848 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -770.060335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.060335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.944338 (E_RNA) where: Base-Base interactions energy: -551.088 where: short stacking energy: -218.568 Base-Backbone interact. energy: -0.890 local terms energy: -218.967151 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -780.378747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.378747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.597602 (E_RNA) where: Base-Base interactions energy: -555.862 where: short stacking energy: -230.469 Base-Backbone interact. energy: -0.491 local terms energy: -230.244635 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -65.037 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -731.723497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.723497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.919363 (E_RNA) where: Base-Base interactions energy: -544.365 where: short stacking energy: -225.023 Base-Backbone interact. energy: 2.025 local terms energy: -193.579455 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -713.493768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.493768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.273179 (E_RNA) where: Base-Base interactions energy: -511.746 where: short stacking energy: -201.069 Base-Backbone interact. energy: -0.763 local terms energy: -206.764134 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -700.496279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.496279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.135313 (E_RNA) where: Base-Base interactions energy: -492.793 where: short stacking energy: -183.625 Base-Backbone interact. energy: -1.523 local terms energy: -206.819034 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -612.741850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.741850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.395881 (E_RNA) where: Base-Base interactions energy: -457.328 where: short stacking energy: -168.702 Base-Backbone interact. energy: -3.094 local terms energy: -161.973385 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -856.554480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.554480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.653057 (E_RNA) where: Base-Base interactions energy: -603.217 where: short stacking energy: -246.468 Base-Backbone interact. energy: -0.123 local terms energy: -260.313192 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -841.575813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.575813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.059571 (E_RNA) where: Base-Base interactions energy: -594.545 where: short stacking energy: -242.024 Base-Backbone interact. energy: -2.777 local terms energy: -253.737766 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -836.434321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.434321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.450986 (E_RNA) where: Base-Base interactions energy: -589.437 where: short stacking energy: -245.273 Base-Backbone interact. energy: -0.766 local terms energy: -251.248217 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -67.966 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -797.917766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.917766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.884098 (E_RNA) where: Base-Base interactions energy: -565.711 where: short stacking energy: -229.236 Base-Backbone interact. energy: -1.174 local terms energy: -234.998469 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -785.166294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.166294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.636015 (E_RNA) where: Base-Base interactions energy: -552.610 where: short stacking energy: -211.244 Base-Backbone interact. energy: -1.173 local terms energy: -243.852121 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: 12.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -752.995420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.995420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.735194 (E_RNA) where: Base-Base interactions energy: -525.172 where: short stacking energy: -217.052 Base-Backbone interact. energy: 2.054 local terms energy: -232.616339 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -729.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.401143 (E_RNA) where: Base-Base interactions energy: -523.224 where: short stacking energy: -204.092 Base-Backbone interact. energy: 1.515 local terms energy: -209.691463 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -58.799 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -717.410588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.410588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.998332 (E_RNA) where: Base-Base interactions energy: -512.913 where: short stacking energy: -195.667 Base-Backbone interact. energy: -0.187 local terms energy: -207.898179 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -701.669134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.669134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.787027 (E_RNA) where: Base-Base interactions energy: -521.417 where: short stacking energy: -195.276 Base-Backbone interact. energy: -1.407 local terms energy: -179.963298 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -618.462427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.462427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.101617 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -167.225 Base-Backbone interact. energy: 0.442 local terms energy: -185.249442 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -858.175521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.175521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.050651 (E_RNA) where: Base-Base interactions energy: -623.655 where: short stacking energy: -260.076 Base-Backbone interact. energy: 3.790 local terms energy: -246.184696 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -73.462 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -851.401657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.401657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.040940 (E_RNA) where: Base-Base interactions energy: -617.735 where: short stacking energy: -240.883 Base-Backbone interact. energy: -0.712 local terms energy: -240.593506 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -837.465795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.465795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.175259 (E_RNA) where: Base-Base interactions energy: -600.449 where: short stacking energy: -253.430 Base-Backbone interact. energy: 0.782 local terms energy: -246.508311 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -73.795 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -796.084005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.084005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.341600 (E_RNA) where: Base-Base interactions energy: -574.035 where: short stacking energy: -219.251 Base-Backbone interact. energy: -0.758 local terms energy: -233.549501 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -65.358 Dist. restrs. and SS energy: 12.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -772.588532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.588532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.130291 (E_RNA) where: Base-Base interactions energy: -548.756 where: short stacking energy: -221.006 Base-Backbone interact. energy: 0.114 local terms energy: -231.487554 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -751.939874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.939874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.745177 (E_RNA) where: Base-Base interactions energy: -545.626 where: short stacking energy: -213.969 Base-Backbone interact. energy: -1.420 local terms energy: -211.699368 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -709.897698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.897698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.852260 (E_RNA) where: Base-Base interactions energy: -489.684 where: short stacking energy: -189.381 Base-Backbone interact. energy: -1.246 local terms energy: -226.922069 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -692.649526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.649526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.403557 (E_RNA) where: Base-Base interactions energy: -497.076 where: short stacking energy: -202.721 Base-Backbone interact. energy: -0.025 local terms energy: -205.302943 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 9.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -705.021517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.021517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.889934 (E_RNA) where: Base-Base interactions energy: -507.108 where: short stacking energy: -190.211 Base-Backbone interact. energy: -1.625 local terms energy: -197.157262 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -634.979238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.979238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.288849 (E_RNA) where: Base-Base interactions energy: -474.045 where: short stacking energy: -182.102 Base-Backbone interact. energy: 1.166 local terms energy: -173.409610 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -848.648555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.648555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.063171 (E_RNA) where: Base-Base interactions energy: -608.830 where: short stacking energy: -244.612 Base-Backbone interact. energy: -1.120 local terms energy: -248.113771 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -68.856 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -860.757543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.757543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.242732 (E_RNA) where: Base-Base interactions energy: -624.142 where: short stacking energy: -265.833 Base-Backbone interact. energy: -1.216 local terms energy: -241.885161 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -843.157357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.157357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.431936 (E_RNA) where: Base-Base interactions energy: -599.871 where: short stacking energy: -259.238 Base-Backbone interact. energy: 0.304 local terms energy: -260.865626 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -73.991 Dist. restrs. and SS energy: 17.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -805.733043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.733043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.082513 (E_RNA) where: Base-Base interactions energy: -570.235 where: short stacking energy: -237.013 Base-Backbone interact. energy: -0.916 local terms energy: -248.931158 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -68.873 Dist. restrs. and SS energy: 14.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -773.240041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.240041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.870215 (E_RNA) where: Base-Base interactions energy: -534.988 where: short stacking energy: -212.215 Base-Backbone interact. energy: -1.302 local terms energy: -239.580702 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -773.898573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.898573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.469187 (E_RNA) where: Base-Base interactions energy: -555.206 where: short stacking energy: -232.712 Base-Backbone interact. energy: -0.778 local terms energy: -228.485689 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -74.234 Dist. restrs. and SS energy: 10.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -723.713026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.713026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.640542 (E_RNA) where: Base-Base interactions energy: -499.926 where: short stacking energy: -194.306 Base-Backbone interact. energy: -2.766 local terms energy: -224.948498 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -694.367676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.367676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.317824 (E_RNA) where: Base-Base interactions energy: -494.701 where: short stacking energy: -196.940 Base-Backbone interact. energy: -0.355 local terms energy: -203.261223 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -664.228270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.228270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.175313 (E_RNA) where: Base-Base interactions energy: -476.470 where: short stacking energy: -178.040 Base-Backbone interact. energy: 11.037 local terms energy: -207.742085 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -683.771661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.771661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.619526 (E_RNA) where: Base-Base interactions energy: -496.857 where: short stacking energy: -186.465 Base-Backbone interact. energy: 0.062 local terms energy: -187.824361 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -852.152344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.152344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.521016 (E_RNA) where: Base-Base interactions energy: -603.907 where: short stacking energy: -242.216 Base-Backbone interact. energy: -0.549 local terms energy: -257.065323 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -860.653774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.653774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.933528 (E_RNA) where: Base-Base interactions energy: -614.537 where: short stacking energy: -252.347 Base-Backbone interact. energy: -1.008 local terms energy: -250.387679 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -79.365 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -831.773303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.773303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.698456 (E_RNA) where: Base-Base interactions energy: -594.732 where: short stacking energy: -251.238 Base-Backbone interact. energy: 0.085 local terms energy: -249.051188 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -74.696 Dist. restrs. and SS energy: 11.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -786.986826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.986826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.269825 (E_RNA) where: Base-Base interactions energy: -563.572 where: short stacking energy: -225.194 Base-Backbone interact. energy: 1.235 local terms energy: -226.932686 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -791.568663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.568663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.701586 (E_RNA) where: Base-Base interactions energy: -567.092 where: short stacking energy: -235.073 Base-Backbone interact. energy: -0.656 local terms energy: -232.952636 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: 9.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -754.807182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.807182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.735239 (E_RNA) where: Base-Base interactions energy: -542.557 where: short stacking energy: -222.003 Base-Backbone interact. energy: 0.145 local terms energy: -214.322662 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -766.475324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.475324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.150429 (E_RNA) where: Base-Base interactions energy: -558.002 where: short stacking energy: -225.281 Base-Backbone interact. energy: 0.175 local terms energy: -215.323197 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -63.764 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -702.534539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.534539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.212615 (E_RNA) where: Base-Base interactions energy: -510.116 where: short stacking energy: -214.336 Base-Backbone interact. energy: -2.171 local terms energy: -200.925865 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 10.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -622.170759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.170759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.182052 (E_RNA) where: Base-Base interactions energy: -454.642 where: short stacking energy: -181.315 Base-Backbone interact. energy: -0.747 local terms energy: -175.793387 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 9.011 (S_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: 473 Temperature: 1.350000 Total energy: -688.192265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.192265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.628915 (E_RNA) where: Base-Base interactions energy: -500.094 where: short stacking energy: -189.770 Base-Backbone interact. energy: -1.305 local terms energy: -189.230635 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -861.982381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.982381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.366309 (E_RNA) where: Base-Base interactions energy: -614.637 where: short stacking energy: -251.323 Base-Backbone interact. energy: -2.227 local terms energy: -250.502370 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -78.641 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -836.917442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.917442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.164442 (E_RNA) where: Base-Base interactions energy: -603.075 where: short stacking energy: -242.667 Base-Backbone interact. energy: -0.873 local terms energy: -243.216355 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -851.937124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.937124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.820928 (E_RNA) where: Base-Base interactions energy: -607.713 where: short stacking energy: -256.743 Base-Backbone interact. energy: -0.624 local terms energy: -253.484254 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -73.740 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -805.434509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.434509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.735943 (E_RNA) where: Base-Base interactions energy: -575.021 where: short stacking energy: -214.309 Base-Backbone interact. energy: -1.726 local terms energy: -228.988866 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -789.265554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.265554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.681522 (E_RNA) where: Base-Base interactions energy: -551.155 where: short stacking energy: -233.169 Base-Backbone interact. energy: -0.727 local terms energy: -242.799565 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -67.549 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -782.340685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.340685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.519515 (E_RNA) where: Base-Base interactions energy: -549.564 where: short stacking energy: -207.447 Base-Backbone interact. energy: -1.444 local terms energy: -232.512096 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -742.006442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.006442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.505906 (E_RNA) where: Base-Base interactions energy: -532.835 where: short stacking energy: -215.292 Base-Backbone interact. energy: -0.452 local terms energy: -217.218939 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -686.438639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.438639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.279750 (E_RNA) where: Base-Base interactions energy: -482.978 where: short stacking energy: -182.076 Base-Backbone interact. energy: 0.957 local terms energy: -209.259065 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -706.323115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.323115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.694959 (E_RNA) where: Base-Base interactions energy: -517.971 where: short stacking energy: -198.102 Base-Backbone interact. energy: -0.569 local terms energy: -188.155157 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -635.699999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.699999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.162438 (E_RNA) where: Base-Base interactions energy: -453.165 where: short stacking energy: -176.541 Base-Backbone interact. energy: 1.892 local terms energy: -197.889338 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 13.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -863.476526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.476526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.058783 (E_RNA) where: Base-Base interactions energy: -618.631 where: short stacking energy: -266.305 Base-Backbone interact. energy: -1.520 local terms energy: -253.907592 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -76.692 Dist. restrs. and SS energy: 10.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -855.900320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.900320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.621035 (E_RNA) where: Base-Base interactions energy: -613.162 where: short stacking energy: -255.613 Base-Backbone interact. energy: -0.510 local terms energy: -250.949059 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -823.020689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.020689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.129863 (E_RNA) where: Base-Base interactions energy: -589.682 where: short stacking energy: -243.017 Base-Backbone interact. energy: -2.949 local terms energy: -241.498776 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: 11.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -785.981118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.981118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.600828 (E_RNA) where: Base-Base interactions energy: -553.404 where: short stacking energy: -206.598 Base-Backbone interact. energy: -1.288 local terms energy: -231.908590 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -782.061441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.061441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.697614 (E_RNA) where: Base-Base interactions energy: -559.684 where: short stacking energy: -221.555 Base-Backbone interact. energy: -1.336 local terms energy: -228.677419 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -64.373 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -768.970533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.970533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.037769 (E_RNA) where: Base-Base interactions energy: -560.954 where: short stacking energy: -229.016 Base-Backbone interact. energy: -1.678 local terms energy: -216.406239 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -737.058374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.058374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.806059 (E_RNA) where: Base-Base interactions energy: -534.152 where: short stacking energy: -214.890 Base-Backbone interact. energy: 3.509 local terms energy: -210.163317 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -55.960 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -709.245722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.245722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.616355 (E_RNA) where: Base-Base interactions energy: -514.460 where: short stacking energy: -196.619 Base-Backbone interact. energy: 1.330 local terms energy: -196.486137 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -669.241929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.241929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.231581 (E_RNA) where: Base-Base interactions energy: -485.117 where: short stacking energy: -180.413 Base-Backbone interact. energy: -1.240 local terms energy: -184.874385 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -623.688159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.688159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.449012 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -166.395 Base-Backbone interact. energy: -2.182 local terms energy: -199.955694 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -856.333998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.333998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.235284 (E_RNA) where: Base-Base interactions energy: -611.992 where: short stacking energy: -255.435 Base-Backbone interact. energy: 0.563 local terms energy: -250.806381 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -854.006496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.006496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.792501 (E_RNA) where: Base-Base interactions energy: -602.666 where: short stacking energy: -252.446 Base-Backbone interact. energy: 0.103 local terms energy: -259.229263 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -70.728 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -817.994162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.994162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.106522 (E_RNA) where: Base-Base interactions energy: -580.906 where: short stacking energy: -232.754 Base-Backbone interact. energy: 0.401 local terms energy: -237.602324 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -802.580147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.580147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.662895 (E_RNA) where: Base-Base interactions energy: -569.434 where: short stacking energy: -218.854 Base-Backbone interact. energy: -1.126 local terms energy: -243.102899 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 11.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -775.928774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.928774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.793454 (E_RNA) where: Base-Base interactions energy: -552.749 where: short stacking energy: -218.009 Base-Backbone interact. energy: -0.282 local terms energy: -234.762704 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 11.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -750.465016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.465016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.389559 (E_RNA) where: Base-Base interactions energy: -532.660 where: short stacking energy: -218.229 Base-Backbone interact. energy: 1.125 local terms energy: -224.853740 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -750.267068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.267068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.728538 (E_RNA) where: Base-Base interactions energy: -546.001 where: short stacking energy: -212.381 Base-Backbone interact. energy: -2.121 local terms energy: -204.606231 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -753.523758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.523758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.128999 (E_RNA) where: Base-Base interactions energy: -547.906 where: short stacking energy: -207.768 Base-Backbone interact. energy: 1.866 local terms energy: -209.089062 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -640.585517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.585517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.385250 (E_RNA) where: Base-Base interactions energy: -461.418 where: short stacking energy: -176.504 Base-Backbone interact. energy: 0.746 local terms energy: -188.713672 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 8.800 (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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -678.502667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.502667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.449159 (E_RNA) where: Base-Base interactions energy: -477.689 where: short stacking energy: -196.905 Base-Backbone interact. energy: 1.593 local terms energy: -206.352797 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -860.057456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.057456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.606472 (E_RNA) where: Base-Base interactions energy: -616.938 where: short stacking energy: -254.410 Base-Backbone interact. energy: 2.103 local terms energy: -250.770852 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -852.492360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.492360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.747508 (E_RNA) where: Base-Base interactions energy: -603.689 where: short stacking energy: -250.521 Base-Backbone interact. energy: 0.377 local terms energy: -256.434850 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -801.727511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.727511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.637395 (E_RNA) where: Base-Base interactions energy: -567.020 where: short stacking energy: -227.649 Base-Backbone interact. energy: -0.628 local terms energy: -234.989778 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -808.534909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.534909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.046416 (E_RNA) where: Base-Base interactions energy: -586.018 where: short stacking energy: -235.625 Base-Backbone interact. energy: -0.143 local terms energy: -231.885483 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -790.127904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.127904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.935073 (E_RNA) where: Base-Base interactions energy: -572.770 where: short stacking energy: -235.347 Base-Backbone interact. energy: -0.958 local terms energy: -229.206938 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 12.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -757.760420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.760420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.074383 (E_RNA) where: Base-Base interactions energy: -564.389 where: short stacking energy: -216.618 Base-Backbone interact. energy: -2.512 local terms energy: -195.173907 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -735.745267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.745267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.292773 (E_RNA) where: Base-Base interactions energy: -512.532 where: short stacking energy: -202.903 Base-Backbone interact. energy: -0.879 local terms energy: -226.882060 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -60.114 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -728.401342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.401342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.328994 (E_RNA) where: Base-Base interactions energy: -534.362 where: short stacking energy: -210.830 Base-Backbone interact. energy: 0.695 local terms energy: -195.662142 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -659.270120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.270120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.994864 (E_RNA) where: Base-Base interactions energy: -486.388 where: short stacking energy: -197.120 Base-Backbone interact. energy: -2.085 local terms energy: -177.521599 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -675.109585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.109585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.456925 (E_RNA) where: Base-Base interactions energy: -494.358 where: short stacking energy: -186.452 Base-Backbone interact. energy: -1.005 local terms energy: -187.093784 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -886.446228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.446228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.459164 (E_RNA) where: Base-Base interactions energy: -627.750 where: short stacking energy: -257.902 Base-Backbone interact. energy: -1.675 local terms energy: -263.034533 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -74.583 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -843.350469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.350469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.578812 (E_RNA) where: Base-Base interactions energy: -593.929 where: short stacking energy: -238.036 Base-Backbone interact. energy: 0.086 local terms energy: -255.735908 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -833.074446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.074446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.677405 (E_RNA) where: Base-Base interactions energy: -596.015 where: short stacking energy: -244.167 Base-Backbone interact. energy: 0.030 local terms energy: -247.692536 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -73.189 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -779.117135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.117135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.868080 (E_RNA) where: Base-Base interactions energy: -548.426 where: short stacking energy: -217.814 Base-Backbone interact. energy: -0.518 local terms energy: -231.924093 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -772.895651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.895651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.279642 (E_RNA) where: Base-Base interactions energy: -556.196 where: short stacking energy: -220.378 Base-Backbone interact. energy: 0.339 local terms energy: -227.421948 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -737.900688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.900688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.888169 (E_RNA) where: Base-Base interactions energy: -531.725 where: short stacking energy: -199.275 Base-Backbone interact. energy: -1.175 local terms energy: -205.988224 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -763.144854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.144854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.900262 (E_RNA) where: Base-Base interactions energy: -547.442 where: short stacking energy: -213.003 Base-Backbone interact. energy: -0.570 local terms energy: -215.888749 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -705.975149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.975149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.750539 (E_RNA) where: Base-Base interactions energy: -483.234 where: short stacking energy: -193.923 Base-Backbone interact. energy: -0.217 local terms energy: -232.299437 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -687.156389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.156389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.208872 (E_RNA) where: Base-Base interactions energy: -490.977 where: short stacking energy: -194.992 Base-Backbone interact. energy: -0.978 local terms energy: -201.253063 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -57.176 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -664.654066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.654066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.124512 (E_RNA) where: Base-Base interactions energy: -489.697 where: short stacking energy: -183.181 Base-Backbone interact. energy: 8.927 local terms energy: -189.355070 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -882.441638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.441638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.913062 (E_RNA) where: Base-Base interactions energy: -636.596 where: short stacking energy: -255.963 Base-Backbone interact. energy: 0.052 local terms energy: -251.369518 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -77.200 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -850.543895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.543895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.847202 (E_RNA) where: Base-Base interactions energy: -603.948 where: short stacking energy: -238.510 Base-Backbone interact. energy: -0.848 local terms energy: -256.051673 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -72.391 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -827.482666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.482666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.742125 (E_RNA) where: Base-Base interactions energy: -600.901 where: short stacking energy: -250.686 Base-Backbone interact. energy: -1.840 local terms energy: -235.000879 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -775.968687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.968687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.120551 (E_RNA) where: Base-Base interactions energy: -554.861 where: short stacking energy: -223.466 Base-Backbone interact. energy: -0.866 local terms energy: -229.393383 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -771.138206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.138206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.874281 (E_RNA) where: Base-Base interactions energy: -549.348 where: short stacking energy: -207.446 Base-Backbone interact. energy: -0.672 local terms energy: -221.854867 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -747.183054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.183054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.989432 (E_RNA) where: Base-Base interactions energy: -532.044 where: short stacking energy: -197.474 Base-Backbone interact. energy: -1.329 local terms energy: -214.616332 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -730.005285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.005285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.811694 (E_RNA) where: Base-Base interactions energy: -522.884 where: short stacking energy: -196.532 Base-Backbone interact. energy: -2.807 local terms energy: -206.121418 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -695.311073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.311073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.604246 (E_RNA) where: Base-Base interactions energy: -510.278 where: short stacking energy: -186.925 Base-Backbone interact. energy: 0.579 local terms energy: -194.905213 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 9.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -696.610425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.610425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.246231 (E_RNA) where: Base-Base interactions energy: -500.842 where: short stacking energy: -190.631 Base-Backbone interact. energy: -0.675 local terms energy: -195.728926 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -663.536372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.536372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.209675 (E_RNA) where: Base-Base interactions energy: -491.575 where: short stacking energy: -174.667 Base-Backbone interact. energy: 4.684 local terms energy: -177.318648 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -886.233899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.233899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.945839 (E_RNA) where: Base-Base interactions energy: -626.589 where: short stacking energy: -259.099 Base-Backbone interact. energy: -0.552 local terms energy: -264.804820 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -862.762453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.762453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.963823 (E_RNA) where: Base-Base interactions energy: -608.715 where: short stacking energy: -242.402 Base-Backbone interact. energy: -0.785 local terms energy: -261.464252 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -809.040503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.040503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.591541 (E_RNA) where: Base-Base interactions energy: -588.982 where: short stacking energy: -231.964 Base-Backbone interact. energy: -0.896 local terms energy: -221.713777 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -818.462846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.462846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.961956 (E_RNA) where: Base-Base interactions energy: -593.315 where: short stacking energy: -240.281 Base-Backbone interact. energy: -0.787 local terms energy: -233.860386 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -777.328164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.328164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.586773 (E_RNA) where: Base-Base interactions energy: -563.765 where: short stacking energy: -210.610 Base-Backbone interact. energy: -0.478 local terms energy: -213.343557 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -776.959584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.959584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.517355 (E_RNA) where: Base-Base interactions energy: -553.033 where: short stacking energy: -220.182 Base-Backbone interact. energy: -1.013 local terms energy: -230.471157 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -724.199234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.199234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.214450 (E_RNA) where: Base-Base interactions energy: -511.820 where: short stacking energy: -198.633 Base-Backbone interact. energy: 0.804 local terms energy: -215.198395 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -710.512647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.512647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.173508 (E_RNA) where: Base-Base interactions energy: -510.803 where: short stacking energy: -196.494 Base-Backbone interact. energy: 1.695 local terms energy: -209.065102 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -699.208795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.208795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.274883 (E_RNA) where: Base-Base interactions energy: -506.186 where: short stacking energy: -197.599 Base-Backbone interact. energy: -0.838 local terms energy: -206.250796 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 14.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -669.575816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.575816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.258794 (E_RNA) where: Base-Base interactions energy: -489.666 where: short stacking energy: -183.012 Base-Backbone interact. energy: -0.694 local terms energy: -181.898638 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -867.403678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.403678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.272379 (E_RNA) where: Base-Base interactions energy: -614.775 where: short stacking energy: -248.975 Base-Backbone interact. energy: -0.414 local terms energy: -259.083871 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -852.813747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.813747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.450516 (E_RNA) where: Base-Base interactions energy: -590.444 where: short stacking energy: -241.059 Base-Backbone interact. energy: -0.715 local terms energy: -267.292033 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -77.167 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -806.676144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.676144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.344159 (E_RNA) where: Base-Base interactions energy: -581.573 where: short stacking energy: -227.939 Base-Backbone interact. energy: -0.923 local terms energy: -227.848250 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -798.471067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.471067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.906706 (E_RNA) where: Base-Base interactions energy: -589.003 where: short stacking energy: -235.518 Base-Backbone interact. energy: 0.173 local terms energy: -219.077025 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -788.877177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.877177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.348030 (E_RNA) where: Base-Base interactions energy: -552.053 where: short stacking energy: -228.473 Base-Backbone interact. energy: -1.258 local terms energy: -238.037614 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -767.793184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.793184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.836944 (E_RNA) where: Base-Base interactions energy: -545.842 where: short stacking energy: -216.661 Base-Backbone interact. energy: -0.158 local terms energy: -224.837468 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -721.240982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.240982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.954984 (E_RNA) where: Base-Base interactions energy: -503.698 where: short stacking energy: -196.923 Base-Backbone interact. energy: -1.126 local terms energy: -218.131142 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -712.187732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.187732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.548872 (E_RNA) where: Base-Base interactions energy: -515.385 where: short stacking energy: -213.321 Base-Backbone interact. energy: -1.442 local terms energy: -197.721220 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -678.473800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.473800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.154871 (E_RNA) where: Base-Base interactions energy: -486.183 where: short stacking energy: -187.306 Base-Backbone interact. energy: 0.608 local terms energy: -197.579943 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -680.362759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.362759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.370155 (E_RNA) where: Base-Base interactions energy: -478.165 where: short stacking energy: -175.729 Base-Backbone interact. energy: 1.646 local terms energy: -206.851624 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -883.721536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.721536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.886288 (E_RNA) where: Base-Base interactions energy: -635.129 where: short stacking energy: -261.236 Base-Backbone interact. energy: -0.623 local terms energy: -253.133657 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -74.051 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -867.877413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.877413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.842347 (E_RNA) where: Base-Base interactions energy: -629.350 where: short stacking energy: -259.576 Base-Backbone interact. energy: -0.705 local terms energy: -244.786454 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -75.406 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -805.729327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.729327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.867634 (E_RNA) where: Base-Base interactions energy: -578.256 where: short stacking energy: -225.934 Base-Backbone interact. energy: -0.495 local terms energy: -229.116492 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -784.682389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.682389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.550883 (E_RNA) where: Base-Base interactions energy: -568.642 where: short stacking energy: -218.092 Base-Backbone interact. energy: 0.193 local terms energy: -225.102073 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -785.372856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.372856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.983103 (E_RNA) where: Base-Base interactions energy: -561.129 where: short stacking energy: -218.307 Base-Backbone interact. energy: -2.493 local terms energy: -222.360659 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -59.334 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -781.540619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.540619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.435881 (E_RNA) where: Base-Base interactions energy: -570.584 where: short stacking energy: -231.003 Base-Backbone interact. energy: -0.459 local terms energy: -211.392886 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -731.971642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.971642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.894820 (E_RNA) where: Base-Base interactions energy: -511.958 where: short stacking energy: -194.975 Base-Backbone interact. energy: -0.579 local terms energy: -220.357818 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -704.523031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.523031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.703383 (E_RNA) where: Base-Base interactions energy: -499.884 where: short stacking energy: -192.984 Base-Backbone interact. energy: -0.097 local terms energy: -211.721494 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -700.062409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.062409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.842081 (E_RNA) where: Base-Base interactions energy: -499.592 where: short stacking energy: -187.924 Base-Backbone interact. energy: 3.092 local terms energy: -204.341895 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -58.777 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -622.669905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.669905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.854803 (E_RNA) where: Base-Base interactions energy: -454.085 where: short stacking energy: -180.288 Base-Backbone interact. energy: -1.162 local terms energy: -177.607215 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -869.014080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.014080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.118320 (E_RNA) where: Base-Base interactions energy: -614.652 where: short stacking energy: -259.497 Base-Backbone interact. energy: -1.318 local terms energy: -260.148318 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -880.333789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.333789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.596946 (E_RNA) where: Base-Base interactions energy: -627.746 where: short stacking energy: -253.348 Base-Backbone interact. energy: -0.116 local terms energy: -259.735420 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -839.827866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.827866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.039955 (E_RNA) where: Base-Base interactions energy: -603.724 where: short stacking energy: -244.765 Base-Backbone interact. energy: 0.209 local terms energy: -250.525167 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: 14.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -791.307521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.307521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.714759 (E_RNA) where: Base-Base interactions energy: -564.436 where: short stacking energy: -215.656 Base-Backbone interact. energy: -1.894 local terms energy: -226.384163 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -772.056866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.056866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.597377 (E_RNA) where: Base-Base interactions energy: -545.718 where: short stacking energy: -221.186 Base-Backbone interact. energy: -1.738 local terms energy: -234.141433 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -58.977 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -773.734455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.734455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.181022 (E_RNA) where: Base-Base interactions energy: -558.845 where: short stacking energy: -216.658 Base-Backbone interact. energy: -1.528 local terms energy: -213.808379 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -736.042941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.042941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.782136 (E_RNA) where: Base-Base interactions energy: -521.083 where: short stacking energy: -207.857 Base-Backbone interact. energy: 1.222 local terms energy: -216.921400 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -700.713603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.713603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.761110 (E_RNA) where: Base-Base interactions energy: -513.912 where: short stacking energy: -198.264 Base-Backbone interact. energy: -0.207 local terms energy: -193.642600 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -54.016 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -697.740550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.740550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.476509 (E_RNA) where: Base-Base interactions energy: -493.416 where: short stacking energy: -186.320 Base-Backbone interact. energy: -0.181 local terms energy: -206.879452 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 2.736 (S_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: 483 Temperature: 1.350000 Total energy: -646.494559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.494559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.494968 (E_RNA) where: Base-Base interactions energy: -475.526 where: short stacking energy: -190.232 Base-Backbone interact. energy: 1.200 local terms energy: -176.168392 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -871.280293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.280293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.430177 (E_RNA) where: Base-Base interactions energy: -623.305 where: short stacking energy: -271.542 Base-Backbone interact. energy: 0.230 local terms energy: -255.354750 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -76.549 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -848.477558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.477558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.449705 (E_RNA) where: Base-Base interactions energy: -596.702 where: short stacking energy: -246.267 Base-Backbone interact. energy: -0.642 local terms energy: -258.106388 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -73.451 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -842.582375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.582375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.834963 (E_RNA) where: Base-Base interactions energy: -597.212 where: short stacking energy: -243.542 Base-Backbone interact. energy: -0.491 local terms energy: -256.131748 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -75.110 Dist. restrs. and SS energy: 11.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -792.731514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.731514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.382646 (E_RNA) where: Base-Base interactions energy: -575.557 where: short stacking energy: -233.376 Base-Backbone interact. energy: -0.212 local terms energy: -221.613436 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -67.172 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -783.217807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.217807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.625186 (E_RNA) where: Base-Base interactions energy: -561.568 where: short stacking energy: -211.174 Base-Backbone interact. energy: 3.260 local terms energy: -225.316648 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -777.455141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.455141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.898403 (E_RNA) where: Base-Base interactions energy: -559.690 where: short stacking energy: -226.349 Base-Backbone interact. energy: -0.739 local terms energy: -226.469786 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -62.455 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -722.516866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.516866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.212657 (E_RNA) where: Base-Base interactions energy: -520.167 where: short stacking energy: -210.620 Base-Backbone interact. energy: 0.943 local terms energy: -204.988607 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -712.168349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.168349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.036184 (E_RNA) where: Base-Base interactions energy: -505.556 where: short stacking energy: -198.935 Base-Backbone interact. energy: -1.500 local terms energy: -205.979786 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -684.267283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.267283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.416877 (E_RNA) where: Base-Base interactions energy: -503.078 where: short stacking energy: -194.370 Base-Backbone interact. energy: 2.961 local terms energy: -185.299070 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -670.606712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.606712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.809731 (E_RNA) where: Base-Base interactions energy: -472.677 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.463 local terms energy: -202.670046 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -874.348309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.348309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.993569 (E_RNA) where: Base-Base interactions energy: -616.554 where: short stacking energy: -263.505 Base-Backbone interact. energy: -1.873 local terms energy: -261.566287 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -865.789938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.789938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.327033 (E_RNA) where: Base-Base interactions energy: -609.924 where: short stacking energy: -234.190 Base-Backbone interact. energy: -0.467 local terms energy: -261.936186 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -75.376 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -851.819230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.819230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.638416 (E_RNA) where: Base-Base interactions energy: -617.137 where: short stacking energy: -245.643 Base-Backbone interact. energy: 0.832 local terms energy: -247.334210 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -74.124 Dist. restrs. and SS energy: 11.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -798.118293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.118293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.534076 (E_RNA) where: Base-Base interactions energy: -551.561 where: short stacking energy: -222.718 Base-Backbone interact. energy: -0.906 local terms energy: -247.066828 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -786.022877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.022877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.695424 (E_RNA) where: Base-Base interactions energy: -551.267 where: short stacking energy: -222.393 Base-Backbone interact. energy: -0.532 local terms energy: -234.895931 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -62.805 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -791.332597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.332597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.010552 (E_RNA) where: Base-Base interactions energy: -565.763 where: short stacking energy: -232.993 Base-Backbone interact. energy: -1.600 local terms energy: -233.647744 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -69.449 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -730.744183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.744183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.407444 (E_RNA) where: Base-Base interactions energy: -520.647 where: short stacking energy: -201.369 Base-Backbone interact. energy: -0.329 local terms energy: -210.431398 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -709.613150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.613150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.041748 (E_RNA) where: Base-Base interactions energy: -506.598 where: short stacking energy: -193.931 Base-Backbone interact. energy: -0.979 local terms energy: -203.464569 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -679.237618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.237618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.730182 (E_RNA) where: Base-Base interactions energy: -467.328 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.514 local terms energy: -212.889090 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -708.552938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.552938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.639211 (E_RNA) where: Base-Base interactions energy: -519.084 where: short stacking energy: -207.536 Base-Backbone interact. energy: -1.583 local terms energy: -198.971876 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -865.750273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.750273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.847956 (E_RNA) where: Base-Base interactions energy: -620.659 where: short stacking energy: -253.201 Base-Backbone interact. energy: -0.256 local terms energy: -253.932961 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -880.346496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.346496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.510299 (E_RNA) where: Base-Base interactions energy: -626.595 where: short stacking energy: -262.536 Base-Backbone interact. energy: 0.356 local terms energy: -259.271834 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -77.446 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -848.968046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.968046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.459837 (E_RNA) where: Base-Base interactions energy: -614.440 where: short stacking energy: -253.809 Base-Backbone interact. energy: 2.080 local terms energy: -248.099400 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -74.177 Dist. restrs. and SS energy: 11.492 (S_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: 486 Temperature: 1.050000 Total energy: -795.267255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.267255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.948756 (E_RNA) where: Base-Base interactions energy: -554.114 where: short stacking energy: -231.564 Base-Backbone interact. energy: -0.805 local terms energy: -242.029984 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -67.673 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -789.434621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.434621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.566231 (E_RNA) where: Base-Base interactions energy: -581.029 where: short stacking energy: -239.875 Base-Backbone interact. energy: -0.001 local terms energy: -218.536044 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: 10.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -751.856935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.856935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.024523 (E_RNA) where: Base-Base interactions energy: -542.536 where: short stacking energy: -201.669 Base-Backbone interact. energy: 0.686 local terms energy: -212.174114 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -733.572472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.572472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.636149 (E_RNA) where: Base-Base interactions energy: -539.423 where: short stacking energy: -206.027 Base-Backbone interact. energy: -1.926 local terms energy: -197.287336 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -704.205252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.807302 (E_RNA) where: Base-Base interactions energy: -518.127 where: short stacking energy: -199.706 Base-Backbone interact. energy: 2.421 local terms energy: -189.101809 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -672.559115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.559115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.866504 (E_RNA) where: Base-Base interactions energy: -476.910 where: short stacking energy: -191.149 Base-Backbone interact. energy: -0.330 local terms energy: -208.626488 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 13.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -646.124391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.124391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.616415 (E_RNA) where: Base-Base interactions energy: -464.917 where: short stacking energy: -175.520 Base-Backbone interact. energy: 2.107 local terms energy: -186.806057 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -872.853381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.853381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.609661 (E_RNA) where: Base-Base interactions energy: -627.561 where: short stacking energy: -255.716 Base-Backbone interact. energy: 0.781 local terms energy: -251.830478 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -73.940 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -847.190896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.190896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.183499 (E_RNA) where: Base-Base interactions energy: -611.239 where: short stacking energy: -260.121 Base-Backbone interact. energy: -1.683 local terms energy: -241.261272 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -73.935 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -836.299538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.299538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.401326 (E_RNA) where: Base-Base interactions energy: -601.756 where: short stacking energy: -242.028 Base-Backbone interact. energy: -0.487 local terms energy: -243.158164 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -73.207 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -802.496370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.496370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.847463 (E_RNA) where: Base-Base interactions energy: -583.453 where: short stacking energy: -232.645 Base-Backbone interact. energy: -0.562 local terms energy: -227.833246 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -801.616417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.425166 (E_RNA) where: Base-Base interactions energy: -573.498 where: short stacking energy: -235.198 Base-Backbone interact. energy: -0.252 local terms energy: -230.675165 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -64.362 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -773.417780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.417780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.003963 (E_RNA) where: Base-Base interactions energy: -539.397 where: short stacking energy: -209.477 Base-Backbone interact. energy: -2.091 local terms energy: -235.515795 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -62.050 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -730.494298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.494298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.731043 (E_RNA) where: Base-Base interactions energy: -529.512 where: short stacking energy: -209.419 Base-Backbone interact. energy: -0.296 local terms energy: -207.923532 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -703.106250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.106250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.183977 (E_RNA) where: Base-Base interactions energy: -500.972 where: short stacking energy: -223.811 Base-Backbone interact. energy: -1.052 local terms energy: -215.159962 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -65.314 Dist. restrs. and SS energy: 14.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -711.505562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.505562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.412347 (E_RNA) where: Base-Base interactions energy: -510.350 where: short stacking energy: -199.008 Base-Backbone interact. energy: 2.558 local terms energy: -209.620045 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -684.012260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.012260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.104457 (E_RNA) where: Base-Base interactions energy: -480.690 where: short stacking energy: -184.148 Base-Backbone interact. energy: -0.528 local terms energy: -205.886278 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -862.666718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.666718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.631652 (E_RNA) where: Base-Base interactions energy: -613.953 where: short stacking energy: -257.668 Base-Backbone interact. energy: -0.866 local terms energy: -253.813024 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -863.029837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.029837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.799562 (E_RNA) where: Base-Base interactions energy: -626.886 where: short stacking energy: -257.592 Base-Backbone interact. energy: -0.817 local terms energy: -241.097254 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -811.581975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.581975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.208459 (E_RNA) where: Base-Base interactions energy: -584.903 where: short stacking energy: -227.137 Base-Backbone interact. energy: 0.391 local terms energy: -234.697156 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -796.443561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.443561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.454277 (E_RNA) where: Base-Base interactions energy: -581.137 where: short stacking energy: -223.336 Base-Backbone interact. energy: -0.889 local terms energy: -223.427650 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 9.011 (S_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: 488 Temperature: 1.100000 Total energy: -768.816218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.816218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.508728 (E_RNA) where: Base-Base interactions energy: -546.301 where: short stacking energy: -227.002 Base-Backbone interact. energy: -0.907 local terms energy: -224.300762 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -746.865321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.865321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.925532 (E_RNA) where: Base-Base interactions energy: -544.612 where: short stacking energy: -208.227 Base-Backbone interact. energy: -0.437 local terms energy: -208.876871 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -731.355192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.355192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.724116 (E_RNA) where: Base-Base interactions energy: -520.049 where: short stacking energy: -199.576 Base-Backbone interact. energy: 0.946 local terms energy: -212.621074 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -704.240481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.240481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.381938 (E_RNA) where: Base-Base interactions energy: -491.346 where: short stacking energy: -182.174 Base-Backbone interact. energy: -0.716 local terms energy: -223.319954 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: 11.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -714.101320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.101320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.887128 (E_RNA) where: Base-Base interactions energy: -515.664 where: short stacking energy: -197.848 Base-Backbone interact. energy: 5.451 local terms energy: -205.674950 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -636.142819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.142819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.433625 (E_RNA) where: Base-Base interactions energy: -482.397 where: short stacking energy: -183.244 Base-Backbone interact. energy: 0.205 local terms energy: -164.241466 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -867.381644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.381644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.797369 (E_RNA) where: Base-Base interactions energy: -610.319 where: short stacking energy: -259.008 Base-Backbone interact. energy: -0.970 local terms energy: -262.507943 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -855.667347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.667347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.212176 (E_RNA) where: Base-Base interactions energy: -611.115 where: short stacking energy: -251.054 Base-Backbone interact. energy: -1.775 local terms energy: -248.322197 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -68.913 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -829.411765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.411765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.347050 (E_RNA) where: Base-Base interactions energy: -582.117 where: short stacking energy: -251.339 Base-Backbone interact. energy: -0.767 local terms energy: -256.463653 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -71.348 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -793.687664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.687664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.364900 (E_RNA) where: Base-Base interactions energy: -561.544 where: short stacking energy: -214.125 Base-Backbone interact. energy: -0.093 local terms energy: -233.727913 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -64.478 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -758.111403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.111403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.537490 (E_RNA) where: Base-Base interactions energy: -537.596 where: short stacking energy: -222.633 Base-Backbone interact. energy: -0.593 local terms energy: -224.348771 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -754.085737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.085737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.634717 (E_RNA) where: Base-Base interactions energy: -547.142 where: short stacking energy: -215.292 Base-Backbone interact. energy: -2.012 local terms energy: -205.480280 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -747.221007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.221007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.305950 (E_RNA) where: Base-Base interactions energy: -524.575 where: short stacking energy: -210.957 Base-Backbone interact. energy: -0.501 local terms energy: -227.230172 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -733.949844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.949844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.089761 (E_RNA) where: Base-Base interactions energy: -527.192 where: short stacking energy: -217.151 Base-Backbone interact. energy: -1.515 local terms energy: -216.382630 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: 11.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -693.478715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.478715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.406208 (E_RNA) where: Base-Base interactions energy: -511.401 where: short stacking energy: -192.734 Base-Backbone interact. energy: 0.854 local terms energy: -183.858504 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -687.354845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.354845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.812184 (E_RNA) where: Base-Base interactions energy: -483.512 where: short stacking energy: -185.127 Base-Backbone interact. energy: -0.217 local terms energy: -209.082617 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -871.330205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.330205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.801458 (E_RNA) where: Base-Base interactions energy: -627.768 where: short stacking energy: -247.463 Base-Backbone interact. energy: -0.196 local terms energy: -248.838384 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -72.085 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -844.963583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.963583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.755337 (E_RNA) where: Base-Base interactions energy: -603.088 where: short stacking energy: -252.749 Base-Backbone interact. energy: 2.008 local terms energy: -255.675317 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -76.625 Dist. restrs. and SS energy: 11.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -820.079658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.079658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.012387 (E_RNA) where: Base-Base interactions energy: -571.598 where: short stacking energy: -231.623 Base-Backbone interact. energy: 3.590 local terms energy: -253.004246 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -69.276 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -807.413011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.413011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.259469 (E_RNA) where: Base-Base interactions energy: -588.954 where: short stacking energy: -251.145 Base-Backbone interact. energy: -1.150 local terms energy: -227.155342 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: 9.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -769.606927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.606927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.848839 (E_RNA) where: Base-Base interactions energy: -557.736 where: short stacking energy: -209.461 Base-Backbone interact. energy: -0.036 local terms energy: -212.077143 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -762.033778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.033778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.340524 (E_RNA) where: Base-Base interactions energy: -558.781 where: short stacking energy: -221.634 Base-Backbone interact. energy: -2.094 local terms energy: -210.464982 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -759.114837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.114837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.747710 (E_RNA) where: Base-Base interactions energy: -553.724 where: short stacking energy: -223.384 Base-Backbone interact. energy: 1.779 local terms energy: -216.802785 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -69.921 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -730.227824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.227824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.716469 (E_RNA) where: Base-Base interactions energy: -524.732 where: short stacking energy: -216.180 Base-Backbone interact. energy: -1.133 local terms energy: -207.851487 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -54.118 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -690.465332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.465332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.597488 (E_RNA) where: Base-Base interactions energy: -500.914 where: short stacking energy: -194.621 Base-Backbone interact. energy: 6.433 local terms energy: -199.116654 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -664.874294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.874294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.246485 (E_RNA) where: Base-Base interactions energy: -485.299 where: short stacking energy: -178.857 Base-Backbone interact. energy: 0.015 local terms energy: -180.962738 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -867.746715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.746715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.353221 (E_RNA) where: Base-Base interactions energy: -624.940 where: short stacking energy: -249.531 Base-Backbone interact. energy: -0.170 local terms energy: -249.242957 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -75.453 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -826.192889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.192889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.634113 (E_RNA) where: Base-Base interactions energy: -580.246 where: short stacking energy: -231.488 Base-Backbone interact. energy: -0.665 local terms energy: -247.723329 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -847.320225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.320225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.026964 (E_RNA) where: Base-Base interactions energy: -609.015 where: short stacking energy: -236.621 Base-Backbone interact. energy: -0.760 local terms energy: -245.251461 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -787.057132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.057132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.042525 (E_RNA) where: Base-Base interactions energy: -569.357 where: short stacking energy: -222.513 Base-Backbone interact. energy: -0.440 local terms energy: -218.245687 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -771.986646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.986646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.962090 (E_RNA) where: Base-Base interactions energy: -546.218 where: short stacking energy: -230.763 Base-Backbone interact. energy: -0.953 local terms energy: -231.791276 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -69.027 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -781.096804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.096804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.898515 (E_RNA) where: Base-Base interactions energy: -558.868 where: short stacking energy: -224.753 Base-Backbone interact. energy: -1.387 local terms energy: -229.643436 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -755.940381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.940381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.176965 (E_RNA) where: Base-Base interactions energy: -554.865 where: short stacking energy: -226.575 Base-Backbone interact. energy: 0.237 local terms energy: -208.549136 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -690.851099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.851099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.560886 (E_RNA) where: Base-Base interactions energy: -504.363 where: short stacking energy: -190.286 Base-Backbone interact. energy: 0.560 local terms energy: -189.758029 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -716.002098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.002098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.997633 (E_RNA) where: Base-Base interactions energy: -513.994 where: short stacking energy: -205.627 Base-Backbone interact. energy: -0.409 local terms energy: -206.595226 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -617.121987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.121987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.553456 (E_RNA) where: Base-Base interactions energy: -430.549 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.673 local terms energy: -196.332102 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -881.984189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.984189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.807860 (E_RNA) where: Base-Base interactions energy: -630.895 where: short stacking energy: -259.623 Base-Backbone interact. energy: -0.688 local terms energy: -258.224921 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -79.015 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -830.805403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.805403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.010883 (E_RNA) where: Base-Base interactions energy: -594.903 where: short stacking energy: -239.584 Base-Backbone interact. energy: -0.311 local terms energy: -237.797391 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -832.480034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.480034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.820038 (E_RNA) where: Base-Base interactions energy: -605.275 where: short stacking energy: -246.364 Base-Backbone interact. energy: -1.314 local terms energy: -234.231075 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -69.023 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -790.220983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.220983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.424622 (E_RNA) where: Base-Base interactions energy: -557.998 where: short stacking energy: -213.758 Base-Backbone interact. energy: -2.386 local terms energy: -231.041379 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -789.177337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.177337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.731683 (E_RNA) where: Base-Base interactions energy: -578.560 where: short stacking energy: -231.498 Base-Backbone interact. energy: 1.475 local terms energy: -222.646121 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -771.840643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.840643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.479632 (E_RNA) where: Base-Base interactions energy: -551.572 where: short stacking energy: -220.764 Base-Backbone interact. energy: -1.067 local terms energy: -228.840264 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -57.389 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -748.369022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.369022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.134163 (E_RNA) where: Base-Base interactions energy: -547.004 where: short stacking energy: -222.397 Base-Backbone interact. energy: 0.118 local terms energy: -213.248317 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 11.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -729.203920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.203920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.041097 (E_RNA) where: Base-Base interactions energy: -530.366 where: short stacking energy: -206.824 Base-Backbone interact. energy: 1.599 local terms energy: -205.274542 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -707.133180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.133180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.751328 (E_RNA) where: Base-Base interactions energy: -508.512 where: short stacking energy: -198.730 Base-Backbone interact. energy: -0.541 local terms energy: -199.698804 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -644.629101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.629101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.693046 (E_RNA) where: Base-Base interactions energy: -470.404 where: short stacking energy: -190.908 Base-Backbone interact. energy: 1.218 local terms energy: -181.506887 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -878.639388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.639388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.336957 (E_RNA) where: Base-Base interactions energy: -613.374 where: short stacking energy: -250.382 Base-Backbone interact. energy: 0.705 local terms energy: -273.668117 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -859.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.773150 (E_RNA) where: Base-Base interactions energy: -608.626 where: short stacking energy: -262.285 Base-Backbone interact. energy: -0.992 local terms energy: -260.155505 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -73.911 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -825.341679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.341679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.314601 (E_RNA) where: Base-Base interactions energy: -604.508 where: short stacking energy: -248.481 Base-Backbone interact. energy: -0.714 local terms energy: -222.092277 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -801.956717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.956717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.577572 (E_RNA) where: Base-Base interactions energy: -574.199 where: short stacking energy: -230.911 Base-Backbone interact. energy: -0.900 local terms energy: -227.478486 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -766.185244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.185244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.563653 (E_RNA) where: Base-Base interactions energy: -548.965 where: short stacking energy: -217.325 Base-Backbone interact. energy: -0.822 local terms energy: -229.776138 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: 13.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -741.975715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.975715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.784879 (E_RNA) where: Base-Base interactions energy: -523.827 where: short stacking energy: -208.156 Base-Backbone interact. energy: -0.255 local terms energy: -227.702632 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -759.906743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.906743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.538046 (E_RNA) where: Base-Base interactions energy: -545.840 where: short stacking energy: -238.316 Base-Backbone interact. energy: 2.869 local terms energy: -229.566288 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 12.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -730.352602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.352602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.441023 (E_RNA) where: Base-Base interactions energy: -523.125 where: short stacking energy: -205.235 Base-Backbone interact. energy: -0.230 local terms energy: -209.085371 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -679.730121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.730121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.579069 (E_RNA) where: Base-Base interactions energy: -488.850 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.652 local terms energy: -192.077002 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -634.920538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.920538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.893841 (E_RNA) where: Base-Base interactions energy: -463.379 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.960 local terms energy: -176.554381 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -881.248997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.248997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.813363 (E_RNA) where: Base-Base interactions energy: -627.169 where: short stacking energy: -254.112 Base-Backbone interact. energy: -0.797 local terms energy: -259.847006 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -73.090 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -868.333553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.333553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.072916 (E_RNA) where: Base-Base interactions energy: -615.161 where: short stacking energy: -256.518 Base-Backbone interact. energy: 0.713 local terms energy: -263.624393 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -76.294 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -818.492319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.492319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.645833 (E_RNA) where: Base-Base interactions energy: -580.998 where: short stacking energy: -227.135 Base-Backbone interact. energy: 2.687 local terms energy: -242.334059 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -68.503 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -807.946798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.946798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.236543 (E_RNA) where: Base-Base interactions energy: -574.384 where: short stacking energy: -218.435 Base-Backbone interact. energy: -1.316 local terms energy: -232.536514 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -798.661478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.661478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.814560 (E_RNA) where: Base-Base interactions energy: -560.244 where: short stacking energy: -232.853 Base-Backbone interact. energy: -1.113 local terms energy: -249.457706 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -764.356746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.356746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.142515 (E_RNA) where: Base-Base interactions energy: -543.327 where: short stacking energy: -215.278 Base-Backbone interact. energy: 1.563 local terms energy: -223.379186 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -746.490458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.490458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.390310 (E_RNA) where: Base-Base interactions energy: -534.407 where: short stacking energy: -225.113 Base-Backbone interact. energy: -0.060 local terms energy: -223.923224 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 11.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -722.578038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.578038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.768100 (E_RNA) where: Base-Base interactions energy: -514.920 where: short stacking energy: -222.488 Base-Backbone interact. energy: -0.260 local terms energy: -209.588179 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -659.265652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.265652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.761549 (E_RNA) where: Base-Base interactions energy: -479.532 where: short stacking energy: -182.474 Base-Backbone interact. energy: -1.041 local terms energy: -181.188389 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -682.052400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.052400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.116191 (E_RNA) where: Base-Base interactions energy: -487.374 where: short stacking energy: -188.014 Base-Backbone interact. energy: -0.355 local terms energy: -197.386691 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -868.123951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.123951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.862849 (E_RNA) where: Base-Base interactions energy: -611.693 where: short stacking energy: -239.433 Base-Backbone interact. energy: -1.051 local terms energy: -261.119012 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -863.603912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.603912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.793487 (E_RNA) where: Base-Base interactions energy: -603.435 where: short stacking energy: -249.029 Base-Backbone interact. energy: -0.807 local terms energy: -269.550913 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: 10.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -810.868450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.868450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.662500 (E_RNA) where: Base-Base interactions energy: -576.816 where: short stacking energy: -225.435 Base-Backbone interact. energy: 0.543 local terms energy: -236.389002 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -818.953234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.953234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.525661 (E_RNA) where: Base-Base interactions energy: -585.069 where: short stacking energy: -228.983 Base-Backbone interact. energy: -2.282 local terms energy: -243.174507 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: 11.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -759.679593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.679593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.355488 (E_RNA) where: Base-Base interactions energy: -536.051 where: short stacking energy: -213.789 Base-Backbone interact. energy: -3.278 local terms energy: -221.027408 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -743.067374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.067374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.090361 (E_RNA) where: Base-Base interactions energy: -529.697 where: short stacking energy: -217.719 Base-Backbone interact. energy: -1.333 local terms energy: -218.060926 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -747.998850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.998850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.207813 (E_RNA) where: Base-Base interactions energy: -531.789 where: short stacking energy: -220.903 Base-Backbone interact. energy: 0.261 local terms energy: -217.679302 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -713.604769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.604769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.766446 (E_RNA) where: Base-Base interactions energy: -507.774 where: short stacking energy: -188.512 Base-Backbone interact. energy: 0.448 local terms energy: -207.439963 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -646.482168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.482168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.506875 (E_RNA) where: Base-Base interactions energy: -453.692 where: short stacking energy: -171.674 Base-Backbone interact. energy: -2.458 local terms energy: -194.356393 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -634.708791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.708791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.845476 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -185.125 Base-Backbone interact. energy: -0.300 local terms energy: -193.356727 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -889.313295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.313295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.418555 (E_RNA) where: Base-Base interactions energy: -638.754 where: short stacking energy: -254.290 Base-Backbone interact. energy: -0.700 local terms energy: -255.964683 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -855.911755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.911755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.388533 (E_RNA) where: Base-Base interactions energy: -612.741 where: short stacking energy: -253.248 Base-Backbone interact. energy: -0.804 local terms energy: -255.844023 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -77.715 Dist. restrs. and SS energy: 13.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -829.222466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.222466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.533843 (E_RNA) where: Base-Base interactions energy: -599.255 where: short stacking energy: -242.367 Base-Backbone interact. energy: 3.249 local terms energy: -241.528138 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 8.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -803.784170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.784170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.006773 (E_RNA) where: Base-Base interactions energy: -558.619 where: short stacking energy: -222.275 Base-Backbone interact. energy: -2.384 local terms energy: -245.003308 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -762.282992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.282992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.962645 (E_RNA) where: Base-Base interactions energy: -542.288 where: short stacking energy: -206.568 Base-Backbone interact. energy: 0.336 local terms energy: -226.011034 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -59.108 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -757.291608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.291608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.503104 (E_RNA) where: Base-Base interactions energy: -551.336 where: short stacking energy: -233.855 Base-Backbone interact. energy: -0.301 local terms energy: -208.866269 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -750.026903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.026903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.979991 (E_RNA) where: Base-Base interactions energy: -541.851 where: short stacking energy: -226.638 Base-Backbone interact. energy: -0.423 local terms energy: -208.706077 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -709.126852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.126852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.368836 (E_RNA) where: Base-Base interactions energy: -501.206 where: short stacking energy: -192.791 Base-Backbone interact. energy: 0.082 local terms energy: -210.244629 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -629.455739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.455739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.144632 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -166.306 Base-Backbone interact. energy: -1.126 local terms energy: -200.740914 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -630.102302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.102302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.468842 (E_RNA) where: Base-Base interactions energy: -469.848 where: short stacking energy: -189.849 Base-Backbone interact. energy: 3.449 local terms energy: -171.070572 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -880.160329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.160329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.578626 (E_RNA) where: Base-Base interactions energy: -618.624 where: short stacking energy: -247.193 Base-Backbone interact. energy: -0.480 local terms energy: -266.475055 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -859.594499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.594499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.802797 (E_RNA) where: Base-Base interactions energy: -618.562 where: short stacking energy: -252.020 Base-Backbone interact. energy: -1.008 local terms energy: -251.232658 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -77.772 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -834.758076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.758076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.782340 (E_RNA) where: Base-Base interactions energy: -593.768 where: short stacking energy: -243.190 Base-Backbone interact. energy: 0.854 local terms energy: -251.867786 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: 10.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -808.472544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.472544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.675060 (E_RNA) where: Base-Base interactions energy: -560.465 where: short stacking energy: -230.244 Base-Backbone interact. energy: -1.551 local terms energy: -248.659857 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -758.915796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.915796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.862384 (E_RNA) where: Base-Base interactions energy: -545.685 where: short stacking energy: -219.763 Base-Backbone interact. energy: -1.101 local terms energy: -217.076401 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -752.634223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.634223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.448538 (E_RNA) where: Base-Base interactions energy: -535.395 where: short stacking energy: -217.961 Base-Backbone interact. energy: 0.100 local terms energy: -219.153747 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -713.418831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.418831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.278321 (E_RNA) where: Base-Base interactions energy: -502.311 where: short stacking energy: -197.040 Base-Backbone interact. energy: -0.641 local terms energy: -214.326529 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -721.697104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.697104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.269446 (E_RNA) where: Base-Base interactions energy: -517.139 where: short stacking energy: -204.474 Base-Backbone interact. energy: -0.518 local terms energy: -204.612897 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -673.311126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.311126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.474417 (E_RNA) where: Base-Base interactions energy: -468.627 where: short stacking energy: -190.991 Base-Backbone interact. energy: -0.790 local terms energy: -205.057796 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -58.428 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -629.038494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.038494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.881476 (E_RNA) where: Base-Base interactions energy: -470.318 where: short stacking energy: -182.682 Base-Backbone interact. energy: 2.491 local terms energy: -170.054970 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -873.010360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.010360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.144493 (E_RNA) where: Base-Base interactions energy: -613.128 where: short stacking energy: -262.664 Base-Backbone interact. energy: -0.846 local terms energy: -269.169681 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -78.578 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. 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: -859.436277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.436277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.648364 (E_RNA) where: Base-Base interactions energy: -614.778 where: short stacking energy: -242.255 Base-Backbone interact. energy: -0.814 local terms energy: -249.056345 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -828.392680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.392680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.455762 (E_RNA) where: Base-Base interactions energy: -594.092 where: short stacking energy: -235.859 Base-Backbone interact. energy: -1.480 local terms energy: -241.883750 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -806.170835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.170835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.214041 (E_RNA) where: Base-Base interactions energy: -575.856 where: short stacking energy: -238.163 Base-Backbone interact. energy: -0.842 local terms energy: -231.516297 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -64.180 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -781.930269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.930269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.888198 (E_RNA) where: Base-Base interactions energy: -555.862 where: short stacking energy: -210.268 Base-Backbone interact. energy: 1.654 local terms energy: -234.680110 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -743.129351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.129351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.064642 (E_RNA) where: Base-Base interactions energy: -523.165 where: short stacking energy: -209.134 Base-Backbone interact. energy: 0.713 local terms energy: -223.612837 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -741.359199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.359199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.664752 (E_RNA) where: Base-Base interactions energy: -535.819 where: short stacking energy: -219.378 Base-Backbone interact. energy: -0.571 local terms energy: -208.275042 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -693.603684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.603684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.449884 (E_RNA) where: Base-Base interactions energy: -503.877 where: short stacking energy: -197.967 Base-Backbone interact. energy: -1.552 local terms energy: -193.020193 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -677.099392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.099392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.992207 (E_RNA) where: Base-Base interactions energy: -489.381 where: short stacking energy: -179.295 Base-Backbone interact. energy: 1.459 local terms energy: -190.070296 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -625.027751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.027751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.170296 (E_RNA) where: Base-Base interactions energy: -463.047 where: short stacking energy: -173.728 Base-Backbone interact. energy: -1.391 local terms energy: -171.733014 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -868.394455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.394455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.508758 (E_RNA) where: Base-Base interactions energy: -618.752 where: short stacking energy: -247.302 Base-Backbone interact. energy: -0.615 local terms energy: -254.141216 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -850.172078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.172078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.041350 (E_RNA) where: Base-Base interactions energy: -626.687 where: short stacking energy: -240.300 Base-Backbone interact. energy: -1.615 local terms energy: -227.739747 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -68.648 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -824.756765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.756765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.095877 (E_RNA) where: Base-Base interactions energy: -593.820 where: short stacking energy: -232.964 Base-Backbone interact. energy: -1.343 local terms energy: -235.932746 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -787.341786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.341786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.170486 (E_RNA) where: Base-Base interactions energy: -564.406 where: short stacking energy: -207.405 Base-Backbone interact. energy: -0.362 local terms energy: -230.402753 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -57.148 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -771.057771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.057771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.082438 (E_RNA) where: Base-Base interactions energy: -544.169 where: short stacking energy: -225.673 Base-Backbone interact. energy: 2.674 local terms energy: -233.587038 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -750.391884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.391884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.634442 (E_RNA) where: Base-Base interactions energy: -541.195 where: short stacking energy: -211.118 Base-Backbone interact. energy: 0.602 local terms energy: -211.041832 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -738.822925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.822925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.886054 (E_RNA) where: Base-Base interactions energy: -544.496 where: short stacking energy: -223.132 Base-Backbone interact. energy: -1.282 local terms energy: -195.107790 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -704.757096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.757096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.179140 (E_RNA) where: Base-Base interactions energy: -496.147 where: short stacking energy: -197.601 Base-Backbone interact. energy: -0.486 local terms energy: -213.546490 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -711.882443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.882443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.864348 (E_RNA) where: Base-Base interactions energy: -515.833 where: short stacking energy: -195.401 Base-Backbone interact. energy: 0.486 local terms energy: -201.516857 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -630.035738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.035738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.790681 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -164.036 Base-Backbone interact. energy: 0.249 local terms energy: -203.849674 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -873.720065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.720065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.295052 (E_RNA) where: Base-Base interactions energy: -617.785 where: short stacking energy: -248.357 Base-Backbone interact. energy: -0.762 local terms energy: -261.748503 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -71.148 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -857.487709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.487709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.675720 (E_RNA) where: Base-Base interactions energy: -613.737 where: short stacking energy: -257.214 Base-Backbone interact. energy: 0.857 local terms energy: -252.795556 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -800.001965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.001965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.414115 (E_RNA) where: Base-Base interactions energy: -579.397 where: short stacking energy: -214.624 Base-Backbone interact. energy: 0.631 local terms energy: -228.648242 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -800.127970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.127970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.325593 (E_RNA) where: Base-Base interactions energy: -588.213 where: short stacking energy: -240.259 Base-Backbone interact. energy: -0.345 local terms energy: -219.768153 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -805.566782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.566782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.795959 (E_RNA) where: Base-Base interactions energy: -568.895 where: short stacking energy: -228.937 Base-Backbone interact. energy: 2.398 local terms energy: -241.298297 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -754.468384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.468384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.869542 (E_RNA) where: Base-Base interactions energy: -535.896 where: short stacking energy: -218.466 Base-Backbone interact. energy: -0.754 local terms energy: -225.219418 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -737.797526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.797526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.873061 (E_RNA) where: Base-Base interactions energy: -518.166 where: short stacking energy: -208.731 Base-Backbone interact. energy: -0.930 local terms energy: -222.777559 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -712.897717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.897717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.536756 (E_RNA) where: Base-Base interactions energy: -506.070 where: short stacking energy: -185.076 Base-Backbone interact. energy: 1.239 local terms energy: -208.705901 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -694.005631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.005631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.835806 (E_RNA) where: Base-Base interactions energy: -493.714 where: short stacking energy: -185.385 Base-Backbone interact. energy: -2.248 local terms energy: -200.874071 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -640.838461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.838461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.477948 (E_RNA) where: Base-Base interactions energy: -468.742 where: short stacking energy: -176.967 Base-Backbone interact. energy: 0.428 local terms energy: -175.164423 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -870.001734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.001734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.419957 (E_RNA) where: Base-Base interactions energy: -623.685 where: short stacking energy: -258.286 Base-Backbone interact. energy: 0.011 local terms energy: -252.746125 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -864.151350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.151350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.662248 (E_RNA) where: Base-Base interactions energy: -613.525 where: short stacking energy: -257.390 Base-Backbone interact. energy: -0.781 local terms energy: -259.355964 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -72.951 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -807.258559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.258559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.508364 (E_RNA) where: Base-Base interactions energy: -571.286 where: short stacking energy: -226.178 Base-Backbone interact. energy: -2.407 local terms energy: -240.815043 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -819.467302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.467302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.344553 (E_RNA) where: Base-Base interactions energy: -579.006 where: short stacking energy: -235.653 Base-Backbone interact. energy: -1.100 local terms energy: -240.239122 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -788.437357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.437357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.015708 (E_RNA) where: Base-Base interactions energy: -580.252 where: short stacking energy: -224.798 Base-Backbone interact. energy: -1.357 local terms energy: -215.406487 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -64.165 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -736.619776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.619776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.624367 (E_RNA) where: Base-Base interactions energy: -523.076 where: short stacking energy: -186.706 Base-Backbone interact. energy: -0.333 local terms energy: -215.216290 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -746.776094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.776094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.571526 (E_RNA) where: Base-Base interactions energy: -531.148 where: short stacking energy: -215.982 Base-Backbone interact. energy: -2.264 local terms energy: -218.158630 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -64.229 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -716.959492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.959492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.780374 (E_RNA) where: Base-Base interactions energy: -493.947 where: short stacking energy: -184.621 Base-Backbone interact. energy: 0.164 local terms energy: -228.997868 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -700.781022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.781022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.783534 (E_RNA) where: Base-Base interactions energy: -501.383 where: short stacking energy: -187.250 Base-Backbone interact. energy: -0.209 local terms energy: -206.191708 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -638.063063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.063063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.731296 (E_RNA) where: Base-Base interactions energy: -453.378 where: short stacking energy: -178.598 Base-Backbone interact. energy: -0.927 local terms energy: -188.426613 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 28898042 moves confirmed later: 30604096 all moves confirmed: 59502138 percent of confirmed moves: 7.437767 current total energy: -824.010767 recalc. total energy: -824.010767 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 28718256 moves confirmed later: 30335746 all moves confirmed: 59054002 percent of confirmed moves: 7.381750 current total energy: -791.247901 recalc. total energy: -791.247901 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 37467631 moves confirmed later: 41178083 all moves confirmed: 78645714 percent of confirmed moves: 9.830714 current total energy: -745.646315 recalc. total energy: -745.646315 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 36580861 moves confirmed later: 40110958 all moves confirmed: 76691819 percent of confirmed moves: 9.586477 current total energy: -710.232256 recalc. total energy: -710.232256 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 36079872 moves confirmed later: 39637875 all moves confirmed: 75717747 percent of confirmed moves: 9.464718 current total energy: -696.496338 recalc. total energy: -696.496338 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 29118982 moves confirmed later: 30919568 all moves confirmed: 60038550 percent of confirmed moves: 7.504819 current total energy: -697.003930 recalc. total energy: -697.003930 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 33093857 moves confirmed later: 35910843 all moves confirmed: 69004700 percent of confirmed moves: 8.625587 current total energy: -658.356784 recalc. total energy: -658.356784 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 36596852 moves confirmed later: 40404363 all moves confirmed: 77001215 percent of confirmed moves: 9.625152 current total energy: -649.024588 recalc. total energy: -649.024588 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 37691837 moves confirmed later: 41585702 all moves confirmed: 79277539 percent of confirmed moves: 9.909692 current total energy: -623.906431 recalc. total energy: -623.906431 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 34948987 moves confirmed later: 38145701 all moves confirmed: 73094688 percent of confirmed moves: 9.136836 current total energy: -525.427129 recalc. total energy: -525.427129 out arg RESULTS//1/9c2k-03c79c77_01 Time of doing 8000000 iterations: 11245.383 seconds